Question 1

What is the IUPAC name of 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

Accepted Answer

The IUPAC name of 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene (CID 162142158) is 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene.

Question 2

What is the SMILES notation for 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

Accepted Answer

The canonical SMILES for 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6ccc7c(c6)oc6ccccc67)c6ccccc6n5)c4c4c5ccccc5c5ccccc5c43)c2)cc1.c1ccc(-c2ccc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6cccc(-c7ccccc7)c6)c6ccccc6n5)c4c4c5ccccc5c5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c4c5ccccc5c5ccccc5c43)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6ccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cccc(-c8ccccc8)c7)c6ccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6ccc54)nc4ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cccc(-c8ccccc8)c7)c6ccc54)nc4ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7ccccc7)c6ccc54)nc4ccccc34)c2)cc1.

Question 3

What is the InChIKey of 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

Accepted Answer

The InChIKey is ZKBJPRGJUBOIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N5.C64H38N4O.C64H40N4.2C59H37N5.2C58H36N4.C52H32N4/c1-5-20-42(21-6-1)46-28-19-29-47(38-46)64-66-63(45-26-11-4-12-27-45)67-65(68-64)70-56-35-18-17-34-55(56)59-57(70)36-37-58-61(59)60-53-32-15-13-30-51(53)52-31-14-16-33-54(52)62(60)69(58)50-40-48(43-22-7-2-8-23-43)39-49(41-50)44-24-9-3-10-25-44;1-3-17-39(18-4-1)42-35-43(40-19-5-2-6-20-40)37-44(36-42)67-56-34-33-55-59(61(56)60-49-24-9-7-21-45(49)46-22-8-10-25-50(46)63(60)67)52-27-12-15-29-54(52)68(55)64-65-53-28-14-11-26-51(53)62(66-64)41-31-32-48-47-23-13-16-30-57(47)69-58(48)38-41;1-4-19-41(20-5-1)44-25-18-26-45(37-44)62-53-31-14-16-33-55(53)65-64(66-62)68-56-34-17-15-32-54(56)59-57(68)35-36-58-61(59)60-51-29-12-10-27-49(51)50-28-11-13-30-52(50)63(60)67(58)48-39-46(42-21-6-2-7-22-42)38-47(40-48)43-23-8-3-9-24-43;1-4-18-38(19-5-1)41-24-16-26-43(36-41)58-60-57(40-22-8-3-9-23-40)61-59(62-58)64-50-33-15-14-32-49(50)53-51(64)34-35-52-55(53)54-47-30-12-10-28-45(47)46-29-11-13-31-48(46)56(54)63(52)44-27-17-25-42(37-44)39-20-6-2-7-21-39;1-4-17-38(18-5-1)40-31-33-44(34-32-40)63-52-36-35-51-53(55(52)54-47-27-12-10-25-45(47)46-26-11-13-28-48(46)56(54)63)49-29-14-15-30-50(49)64(51)59-61-57(41-21-8-3-9-22-41)60-58(62-59)43-24-16-23-42(37-43)39-19-6-2-7-20-39;1-3-17-37(18-4-1)39-21-15-23-41(35-39)56-47-29-11-13-31-49(47)59-58(60-56)62-50-32-14-12-30-48(50)53-51(62)33-34-52-55(53)54-45-27-9-7-25-43(45)44-26-8-10-28-46(44)57(54)61(52)42-24-16-22-40(36-42)38-19-5-2-6-20-38;1-3-16-37(17-4-1)39-30-32-42(33-31-39)61-52-35-34-51-53(55(52)54-45-24-9-7-22-43(45)44-23-8-10-25-46(44)57(54)61)48-27-12-14-29-50(48)62(51)58-59-49-28-13-11-26-47(49)56(60-58)41-21-15-20-40(36-41)38-18-5-2-6-19-38;1-3-16-33(17-4-1)34-18-15-19-35(32-34)50-41-26-11-13-28-43(41)53-52(54-50)56-44-29-14-12-27-42(44)47-45(56)30-31-46-49(47)48-39-24-9-7-22-37(39)38-23-8-10-25-40(38)51(48)55(46)36-20-5-2-6-21-36/h1-41H;1-38H;1-40H;2*1-37H;2*1-36H;1-32H.

Question 4

What are the key properties of 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene?

Accepted Answer

10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene has a molecular weight of 6558.89 g/mol, XLogP of 124.34, 44 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 162142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
PubChem CID	162142158
Molecular Formula	C479H297N35O
Molecular Weight	6558.89 g/mol
Exact Mass	6553.43
IUPAC Name	10-(4-dibenzofuran-3-ylquinazolin-2-yl)-15-(3,5-diphenylphenyl)-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3,5-diphenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(3-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylphenyl)-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-phenyl-10-[4-(3-phenylphenyl)quinazolin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
SMILES	c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6ccc7c(c6)oc6ccccc67)c6ccccc6n5)c4c4c5ccccc5c5ccccc5c43)c2)cc1.c1ccc(-c2ccc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6cccc(-c7ccccc7)c6)c6ccccc6n5)c4c4c5ccccc5c5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccc5c(c6ccccc6n5-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c4c5ccccc5c5ccccc5c43)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6ccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cccc(-c8ccccc8)c7)c6ccc54)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6ccc54)nc4ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7cccc(-c8ccccc8)c7)c6ccc54)nc4ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8c8ccccc8c7n(-c7ccccc7)c6ccc54)nc4ccccc34)c2)cc1
InChI	InChI=1S/C65H41N5.C64H38N4O.C64H40N4.2C59H37N5.2C58H36N4.C52H32N4/c1-5-20-42(21-6-1)46-28-19-29-47(38-46)64-66-63(45-26-11-4-12-27-45)67-65(68-64)70-56-35-18-17-34-55(56)59-57(70)36-37-58-61(59)60-53-32-15-13-30-51(53)52-31-14-16-33-54(52)62(60)69(58)50-40-48(43-22-7-2-8-23-43)39-49(41-50)44-24-9-3-10-25-44;1-3-17-39(18-4-1)42-35-43(40-19-5-2-6-20-40)37-44(36-42)67-56-34-33-55-59(61(56)60-49-24-9-7-21-45(49)46-22-8-10-25-50(46)63(60)67)52-27-12-15-29-54(52)68(55)64-65-53-28-14-11-26-51(53)62(66-64)41-31-32-48-47-23-13-16-30-57(47)69-58(48)38-41;1-4-19-41(20-5-1)44-25-18-26-45(37-44)62-53-31-14-16-33-55(53)65-64(66-62)68-56-34-17-15-32-54(56)59-57(68)35-36-58-61(59)60-51-29-12-10-27-49(51)50-28-11-13-30-52(50)63(60)67(58)48-39-46(42-21-6-2-7-22-42)38-47(40-48)43-23-8-3-9-24-43;1-4-18-38(19-5-1)41-24-16-26-43(36-41)58-60-57(40-22-8-3-9-23-40)61-59(62-58)64-50-33-15-14-32-49(50)53-51(64)34-35-52-55(53)54-47-30-12-10-28-45(47)46-29-11-13-31-48(46)56(54)63(52)44-27-17-25-42(37-44)39-20-6-2-7-21-39;1-4-17-38(18-5-1)40-31-33-44(34-32-40)63-52-36-35-51-53(55(52)54-47-27-12-10-25-45(47)46-26-11-13-28-48(46)56(54)63)49-29-14-15-30-50(49)64(51)59-61-57(41-21-8-3-9-22-41)60-58(62-59)43-24-16-23-42(37-43)39-19-6-2-7-20-39;1-3-17-37(18-4-1)39-21-15-23-41(35-39)56-47-29-11-13-31-49(47)59-58(60-56)62-50-32-14-12-30-48(50)53-51(62)33-34-52-55(53)54-45-27-9-7-25-43(45)44-26-8-10-28-46(44)57(54)61(52)42-24-16-22-40(36-42)38-19-5-2-6-20-38;1-3-16-37(17-4-1)39-30-32-42(33-31-39)61-52-35-34-51-53(55(52)54-45-24-9-7-22-43(45)44-23-8-10-25-46(44)57(54)61)48-27-12-14-29-50(48)62(51)58-59-49-28-13-11-26-47(49)56(60-58)41-21-15-20-40(36-41)38-18-5-2-6-19-38;1-3-16-33(17-4-1)34-18-15-19-35(32-34)50-41-26-11-13-28-43(41)53-52(54-50)56-44-29-14-12-27-42(44)47-45(56)30-31-46-49(47)48-39-24-9-7-22-37(39)38-23-8-10-25-40(38)51(48)55(46)36-20-5-2-6-21-36/h1-41H;1-38H;1-40H;21-37H;21-36H;1-32H
InChIKey	ZKBJPRGJUBOIKM-UHFFFAOYSA-N
XLogP	124.34
TPSA	336.93 Å²
H-Bond Donors
H-Bond Acceptors	36
Rotatable Bonds	44
Heavy Atoms	515
Complexity	—

Rule	Value
MW ≤ 500	6558.89
LogP ≤ 5	124.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions