About 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (PubChem CID 157148941) has the molecular formula C198H146N10S2
and a molecular weight of 2729.55 g/mol. Its IUPAC name is 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.
Frequently Asked Questions
What is the IUPAC name of 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The IUPAC name of 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (CID 157148941) is 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The canonical SMILES for 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is CC1(C)c2ccccc2N(c2cc3c4ccccc4c(N4c5ccccc5C(C)(C)c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3c3ccccc23)c2cc3c(cc21)c1ccccc1n3-c1ccccc1.CC1(C)c2ccccc2N(c2cccc3c(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4cc5ccccc5cc46)cccc23)c2cc3sc4cc5ccccc5cc4c3cc21.Cc1cc2cc(N3c4ccccc4C(C)(C)c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c(C)cc2cc1N1c2ccccc2C(C)(C)c2cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The InChIKey is ALALEXAMRUXEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N4.C66H52N4.C60H42N2S2/c1-71(2)57-33-17-21-37-63(57)75(69-43-67-55(39-59(69)71)51-31-15-19-35-61(51)73(67)45-23-7-5-8-24-45)65-41-53-48-28-12-14-30-50(48)66(42-54(53)47-27-11-13-29-49(47)65)76-64-38-22-18-34-58(64)72(3,4)60-40-56-52-32-16-20-36-62(52)74(68(56)44-70(60)76)46-25-9-6-10-26-46;1-41-33-43-36-60(70-58-32-20-16-28-52(58)66(5,6)54-38-50-48-26-14-18-30-56(48)68(62(50)40-64(54)70)46-23-11-8-12-24-46)42(2)34-44(43)35-59(41)69-57-31-19-15-27-51(57)65(3,4)53-37-49-47-25-13-17-29-55(47)67(61(49)39-63(53)69)45-21-9-7-10-22-45;1-59(2)45-21-9-11-23-51(45)61(53-33-57-43(31-47(53)59)41-27-35-15-5-7-17-37(35)29-55(41)63-57)49-25-13-20-40-39(49)19-14-26-50(40)62-52-24-12-10-22-46(52)60(3,4)48-32-44-42-28-36-16-6-8-18-38(36)30-56(42)64-58(44)34-54(48)62/h5-44H,1-4H3;7-40H,1-6H3;5-34H,1-4H3.
What are the key properties of 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene has a molecular weight of 2729.55 g/mol, XLogP of 55.53, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[12-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)chrysen-6-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-(21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-3,7-dimethylnaphthalen-2-yl]-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;4-[5-(11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaen-4-yl)naphthalen-1-yl]-11,11-dimethyl-25-thia-4-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 157148941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).