About 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 161026372) has the molecular formula C202H131N15S5
and a molecular weight of 2928.71 g/mol. Its IUPAC name is 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
Frequently Asked Questions
What is the IUPAC name of 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 161026372) is 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc2)cc1.CCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1.CCc1nc2ccccc2n1-c1cccc(-c2ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc2)c1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)cc2)cc1.c1ccc(-c2nc3ccccc3n2-c2cccc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c2)cc1.
What is the InChIKey of 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is TZAKRYMIDHHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H27N3S.2C40H27N3S.C34H23N3S/c1-2-11-30(12-3-1)44-46-38-18-7-8-19-39(38)47(44)32-14-10-13-31(27-32)28-21-23-29(24-22-28)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42;1-2-10-31(11-3-1)44-46-38-15-7-8-16-39(38)47(44)32-24-22-29(23-25-32)28-18-20-30(21-19-28)42-36-27-26-34-33-12-5-9-17-40(33)48-43(34)41(36)35-13-4-6-14-37(35)45-42;1-2-37-41-34-15-6-7-16-35(34)43(37)28-11-9-10-27(24-28)25-18-20-26(21-19-25)39-32-23-22-30-29-12-4-8-17-36(29)44-40(30)38(32)31-13-3-5-14-33(31)42-39;1-2-37-41-34-12-6-7-13-35(34)43(37)28-21-19-26(20-22-28)25-15-17-27(18-16-25)39-32-24-23-30-29-9-4-8-14-36(29)44-40(30)38(32)31-10-3-5-11-33(31)42-39;1-2-31-35-28-12-6-7-13-29(28)37(31)22-17-15-21(16-18-22)33-26-20-19-24-23-9-4-8-14-30(23)38-34(24)32(26)25-10-3-5-11-27(25)36-33/h2*1-27H;2*3-24H,2H2,1H3;3-20H,2H2,1H3.
What are the key properties of 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 2928.71 g/mol, XLogP of 55.50, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(2-ethylbenzimidazol-1-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 161026372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).