Question 1

What is the IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

Accepted Answer

The IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 161063374) is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Question 2

What is the SMILES notation for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

Accepted Answer

The canonical SMILES for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)ccc5cc43)cc2)cc1.c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)ccc5cc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)cc5ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)cc5ccc43)cc2)cc1.c1ccc(-c2cccc(-n3c4c5ccccc5ccc4c4ccc5cc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)ccc5c43)c2)cc1.c1ccc(-c2cccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)ccc5cc43)c2)cc1.c1ccc(-c2cccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)cc5ccc43)c2)cc1.c1ccc(-c2cccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)cc5ccc43)c2)cc1.

Question 3

What is the InChIKey of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

Accepted Answer

The InChIKey is UDROXIHIOHFTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C67H40N6O2.4C61H36N6O2/c1-2-11-41(12-3-1)49-14-10-15-52(40-49)73-57-37-34-43-13-4-5-16-53(43)61(57)62-54-36-33-50(39-51(54)35-38-58(62)73)42-21-23-44(24-22-42)63-70-64(45-25-29-47(30-26-45)66-68-55-17-6-8-19-59(55)74-66)72-65(71-63)46-27-31-48(32-28-46)67-69-56-18-7-9-20-60(56)75-67;1-2-11-41(12-3-1)48-15-10-16-54(36-48)73-59-39-50-14-5-4-13-49(50)37-55(59)56-38-53-35-51(33-34-52(53)40-60(56)73)42-21-23-43(24-22-42)63-70-64(44-25-29-46(30-26-44)66-68-57-17-6-8-19-61(57)74-66)72-65(71-63)45-27-31-47(32-28-45)67-69-58-18-7-9-20-62(58)75-67;1-2-10-41(11-3-1)42-30-35-52(36-31-42)73-57-38-33-44-12-4-5-13-53(44)61(57)62-54-37-32-50(40-51(54)34-39-58(62)73)43-18-20-45(21-19-43)63-70-64(46-22-26-48(27-23-46)66-68-55-14-6-8-16-59(55)74-66)72-65(71-63)47-24-28-49(29-25-47)67-69-56-15-7-9-17-60(56)75-67;1-2-10-41(11-3-1)42-32-34-54(35-33-42)73-59-39-50-13-5-4-12-49(50)37-55(59)56-38-53-36-51(30-31-52(53)40-60(56)73)43-18-20-44(21-19-43)63-70-64(45-22-26-47(27-23-45)66-68-57-14-6-8-16-61(57)74-66)72-65(71-63)46-24-28-48(29-25-46)67-69-58-15-7-9-17-62(58)75-67;1-2-11-37(12-3-1)43-14-10-15-46(36-43)67-55-47-16-5-4-13-38(47)29-33-49(55)50-34-30-44-35-45(31-32-48(44)56(50)67)59-65-57(39-21-25-41(26-22-39)60-62-51-17-6-8-19-53(51)68-60)64-58(66-59)40-23-27-42(28-24-40)61-63-52-18-7-9-20-54(52)69-61;1-2-11-37(12-3-1)43-14-10-15-46(36-43)67-51-33-30-38-13-4-5-16-47(38)55(51)56-48-32-29-45(35-44(48)31-34-52(56)67)59-65-57(39-21-25-41(26-22-39)60-62-49-17-6-8-19-53(49)68-60)64-58(66-59)40-23-27-42(28-24-40)61-63-50-18-7-9-20-54(50)69-61;1-2-10-37(11-3-1)38-26-31-46(32-27-38)67-51-34-29-39-12-4-5-13-47(39)55(51)56-48-33-28-45(36-44(48)30-35-52(56)67)59-65-57(40-18-22-42(23-19-40)60-62-49-14-6-8-16-53(49)68-60)64-58(66-59)41-20-24-43(25-21-41)61-63-50-15-7-9-17-54(50)69-61;1-2-10-37(11-3-1)38-28-30-48(31-29-38)67-53-35-44-13-5-4-12-43(44)33-49(53)50-34-47-32-46(27-26-45(47)36-54(50)67)59-65-57(39-18-22-41(23-19-39)60-62-51-14-6-8-16-55(51)68-60)64-58(66-59)40-20-24-42(25-21-40)61-63-52-15-7-9-17-56(52)69-61/h4*1-40H;4*1-36H.

Question 4

What are the key properties of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?

Accepted Answer

2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 7384.38 g/mol, XLogP of 131.14, 60 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 161063374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID	161063374
Molecular Formula	C512H304N48O16
Molecular Weight	7384.38 g/mol
Exact Mass	7378.44
IUPAC Name	2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILES	c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)ccc5cc43)cc2)cc1.c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)ccc5cc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)cc5ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)cc5ccc43)cc2)cc1.c1ccc(-c2cccc(-n3c4c5ccccc5ccc4c4ccc5cc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)ccc5c43)c2)cc1.c1ccc(-c2cccc(-n3c4cc5ccccc5cc4c4cc5cc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)ccc5cc43)c2)cc1.c1ccc(-c2cccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6ccc(-c7nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc(-c8ccc(-c9nc%10ccccc%10o9)cc8)n7)cc6)cc5ccc43)c2)cc1.c1ccc(-c2cccc(-n3c4ccc5ccccc5c4c4c5ccc(-c6nc(-c7ccc(-c8nc9ccccc9o8)cc7)nc(-c7ccc(-c8nc9ccccc9o8)cc7)n6)cc5ccc43)c2)cc1
InChI	InChI=1S/4C67H40N6O2.4C61H36N6O2/c1-2-11-41(12-3-1)49-14-10-15-52(40-49)73-57-37-34-43-13-4-5-16-53(43)61(57)62-54-36-33-50(39-51(54)35-38-58(62)73)42-21-23-44(24-22-42)63-70-64(45-25-29-47(30-26-45)66-68-55-17-6-8-19-59(55)74-66)72-65(71-63)46-27-31-48(32-28-46)67-69-56-18-7-9-20-60(56)75-67;1-2-11-41(12-3-1)48-15-10-16-54(36-48)73-59-39-50-14-5-4-13-49(50)37-55(59)56-38-53-35-51(33-34-52(53)40-60(56)73)42-21-23-43(24-22-42)63-70-64(44-25-29-46(30-26-44)66-68-57-17-6-8-19-61(57)74-66)72-65(71-63)45-27-31-47(32-28-45)67-69-58-18-7-9-20-62(58)75-67;1-2-10-41(11-3-1)42-30-35-52(36-31-42)73-57-38-33-44-12-4-5-13-53(44)61(57)62-54-37-32-50(40-51(54)34-39-58(62)73)43-18-20-45(21-19-43)63-70-64(46-22-26-48(27-23-46)66-68-55-14-6-8-16-59(55)74-66)72-65(71-63)47-24-28-49(29-25-47)67-69-56-15-7-9-17-60(56)75-67;1-2-10-41(11-3-1)42-32-34-54(35-33-42)73-59-39-50-13-5-4-12-49(50)37-55(59)56-38-53-36-51(30-31-52(53)40-60(56)73)43-18-20-44(21-19-43)63-70-64(45-22-26-47(27-23-45)66-68-57-14-6-8-16-61(57)74-66)72-65(71-63)46-24-28-48(29-25-46)67-69-58-15-7-9-17-62(58)75-67;1-2-11-37(12-3-1)43-14-10-15-46(36-43)67-55-47-16-5-4-13-38(47)29-33-49(55)50-34-30-44-35-45(31-32-48(44)56(50)67)59-65-57(39-21-25-41(26-22-39)60-62-51-17-6-8-19-53(51)68-60)64-58(66-59)40-23-27-42(28-24-40)61-63-52-18-7-9-20-54(52)69-61;1-2-11-37(12-3-1)43-14-10-15-46(36-43)67-51-33-30-38-13-4-5-16-47(38)55(51)56-48-32-29-45(35-44(48)31-34-52(56)67)59-65-57(39-21-25-41(26-22-39)60-62-49-17-6-8-19-53(49)68-60)64-58(66-59)40-23-27-42(28-24-40)61-63-50-18-7-9-20-54(50)69-61;1-2-10-37(11-3-1)38-26-31-46(32-27-38)67-51-34-29-39-12-4-5-13-47(39)55(51)56-48-33-28-45(36-44(48)30-35-52(56)67)59-65-57(40-18-22-42(23-19-40)60-62-49-14-6-8-16-53(49)68-60)64-58(66-59)41-20-24-43(25-21-41)61-63-50-15-7-9-17-54(50)69-61;1-2-10-37(11-3-1)38-28-30-48(31-29-38)67-53-35-44-13-5-4-12-43(44)33-49(53)50-34-47-32-46(27-26-45(47)36-54(50)67)59-65-57(39-18-22-41(23-19-39)60-62-51-14-6-8-16-55(51)68-60)64-58(66-59)40-20-24-42(25-21-40)61-63-52-15-7-9-17-56(52)69-61/h41-40H;41-36H
InChIKey	UDROXIHIOHFTFZ-UHFFFAOYSA-N
XLogP	131.14
TPSA	765.28 Å²
H-Bond Donors
H-Bond Acceptors	64
Rotatable Bonds	60
Heavy Atoms	576
Complexity	—

Rule	Value
MW ≤ 500	7384.38
LogP ≤ 5	131.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	64

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions