4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene

C75H56N6S2 — CID 123199012

About 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene

4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene (PubChem CID 123199012) has the molecular formula C75H56N6S2 and a molecular weight of 1105.45 g/mol. Its IUPAC name is 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene.

Molecular Properties

• Compound Name: 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene
• PubChem CID: 123199012
• Molecular Formula: C75H56N6S2
• Molecular Weight: 1105.45 g/mol
• Exact Mass: 1104.40
• IUPAC Name: 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccc(-c7nccc8c7c7cncc9c7n8-c7cc(-c8ccc%10c(c8)c8ccccc8n%10-c8ccccc8)sc7C9(C)C)cc6C6C=CC=CC65)cc4)sc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C75H56N6S2/c1-73(2)53-21-12-15-26-61(53)80-63-39-65(82-71(63)74(3,4)55-23-16-22-54(73)70(55)80)43-27-31-47(32-28-43)79-58-25-14-11-20-49(58)51-38-45(30-34-60(51)79)68-67-52-41-76-42-56-69(52)81(62(67)35-36-77-68)64-40-66(83-72(64)75(56,5)6)44-29-33-59-50(37-44)48-19-10-13-24-57(48)78(59)46-17-8-7-9-18-46/h7-42,49,58H,1-6H3
• InChIKey: ZNKNWZBOKUQMPK-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 42.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.45
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene?

The IUPAC name of 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene (CID 123199012) is 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene.

What is the SMILES notation for 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene?

The canonical SMILES for 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene is CC1(C)c2ccccc2N2c3cc(-c4ccc(N5c6ccc(-c7nccc8c7c7cncc9c7n8-c7cc(-c8ccc%10c(c8)c8ccccc8n%10-c8ccccc8)sc7C9(C)C)cc6C6C=CC=CC65)cc4)sc3C(C)(C)c3cccc1c32.

What is the InChIKey of 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene?

The InChIKey is ZNKNWZBOKUQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56N6S2/c1-73(2)53-21-12-15-26-61(53)80-63-39-65(82-71(63)74(3,4)55-23-16-22-54(73)70(55)80)43-27-31-47(32-28-43)79-58-25-14-11-20-49(58)51-38-45(30-34-60(51)79)68-67-52-41-76-42-56-69(52)81(62(67)35-36-77-68)64-40-66(83-72(64)75(56,5)6)44-29-33-59-50(37-44)48-19-10-13-24-57(48)78(59)46-17-8-7-9-18-46/h7-42,49,58H,1-6H3.

What are the key properties of 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene?

4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene has a molecular weight of 1105.45 g/mol, XLogP of 19.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[7,7-dimethyl-4-(9-phenylcarbazol-3-yl)-5-thia-1,10,15-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8(19),9,11,13(18),14,16-octaen-14-yl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-7,7,13,13-tetramethyl-5-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14,16,18-octaene is sourced from PubChem (CID 123199012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).