About 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate
4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate (PubChem CID 158802152) has the molecular formula C328H207Cl2F3N8O6S4
and a molecular weight of 4612.48 g/mol. Its IUPAC name is 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate.
Frequently Asked Questions
What is the IUPAC name of 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate?
The IUPAC name of 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate (CID 158802152) is 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate.
What is the SMILES notation for 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate?
The canonical SMILES for 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate is COC(=O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1.COc1ccccc1-c1ccc2c3ccc(-c4ccccc4CO)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4nc3c2c1.Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4nc3c2c1.Clc1ccc(-c2ccc3c4ccc(-c5ccc(Cl)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1.
What is the InChIKey of 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate?
The InChIKey is ITPSYKONBRKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N2O4S.C82H51F3N2S.C82H54N2O2S.C80H48Cl2N2S/c1-89-81(87)53-41-37-51(38-42-53)55-45-47-61-62-48-46-56(52-39-43-54(44-40-52)82(88)90-2)50-68(62)76-75(67(61)49-55)85-77-78(86-76)80(66-32-20-36-72-74(66)64-30-16-18-34-70(64)84(72,59-25-11-5-12-26-59)60-27-13-6-14-28-60)91-79(77)65-31-19-35-71-73(65)63-29-15-17-33-69(63)83(71,57-21-7-3-8-22-57)58-23-9-4-10-24-58;1-50-24-14-15-33-57(50)51-44-46-59-60-47-45-52(58-34-16-21-41-69(58)82(83,84)85)49-66(60)75-74(65(59)48-51)86-76-77(87-75)79(64-38-23-43-71-73(64)62-36-18-20-40-68(62)81(71,55-29-10-4-11-30-55)56-31-12-5-13-32-56)88-78(76)63-37-22-42-70-72(63)61-35-17-19-39-67(61)80(70,53-25-6-2-7-26-53)54-27-8-3-9-28-54;1-86-72-43-21-18-34-59(72)52-45-47-61-60-46-44-51(58-33-15-14-24-53(58)50-85)48-66(60)75-76(67(61)49-52)84-78-77(83-75)79(64-37-22-41-70-73(64)62-35-16-19-39-68(62)81(70,54-25-6-2-7-26-54)55-27-8-3-9-28-55)87-80(78)65-38-23-42-71-74(65)63-36-17-20-40-69(63)82(71,56-29-10-4-11-30-56)57-31-12-5-13-32-57;81-57-41-35-49(36-42-57)51-39-45-59-60-46-40-52(50-37-43-58(82)44-38-50)48-66(60)74-73(65(59)47-51)83-75-76(84-74)78(64-30-18-34-70-72(64)62-28-14-16-32-68(62)80(70,55-23-9-3-10-24-55)56-25-11-4-12-26-56)85-77(75)63-29-17-33-69-71(63)61-27-13-15-31-67(61)79(69,53-19-5-1-6-20-53)54-21-7-2-8-22-54/h3-50H,1-2H3;2-49H,1H3;2-49,85H,50H2,1H3;1-48H.
What are the key properties of 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate?
4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate has a molecular weight of 4612.48 g/mol, XLogP of 83.89, 36 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(4-chlorophenyl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;[2-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(2-methoxyphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]phenyl]methanol;17,19-bis(9,9-diphenylfluoren-4-yl)-4-(2-methylphenyl)-11-[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;methyl 4-[17,19-bis(9,9-diphenylfluoren-4-yl)-11-(4-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoate is sourced from PubChem (CID 158802152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).