2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile

C63H69N5S — CID 139550104

About 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile

2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 139550104) has the molecular formula C63H69N5S and a molecular weight of 928.35 g/mol. Its IUPAC name is 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 139550104
• Molecular Formula: C63H69N5S
• Molecular Weight: 928.35 g/mol
• Exact Mass: 927.53
• IUPAC Name: 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile
• SMILES: CC1(C)C2=CC=CC(C3C=CC(C4CC(C#N)=C(N5c6ccccc6C6CCC=CC65)C=C4n4c5c(c6c4CCC4SC7=C(CCCC7)C64)CCC=C5)NC(C4C=CC=CC4)N3)C2C2CC=CCC21
• InChI: InChI=1S/C63H69N5S/c1-63(2)47-25-11-6-21-42(47)59-43(24-16-26-48(59)63)49-31-32-50(66-62(65-49)38-17-4-3-5-18-38)46-35-39(37-64)55(67-51-27-12-7-19-40(51)41-20-8-13-28-52(41)67)36-56(46)68-53-29-14-9-22-44(53)60-54(68)33-34-58-61(60)45-23-10-15-30-57(45)69-58/h3-7,11-14,16-17,19,24,26-29,31-32,36,38,41-43,46-47,49-50,52,58-59,61-62,65-66H,8-10,15,18,20-23,25,30,33-35H2,1-2H3
• InChIKey: DHKLTAWCTASTKB-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 56.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.35
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile (CID 139550104) is 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile is CC1(C)C2=CC=CC(C3C=CC(C4CC(C#N)=C(N5c6ccccc6C6CCC=CC65)C=C4n4c5c(c6c4CCC4SC7=C(CCCC7)C64)CCC=C5)NC(C4C=CC=CC4)N3)C2C2CC=CCC21.

What is the InChIKey of 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is DHKLTAWCTASTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69N5S/c1-63(2)47-25-11-6-21-42(47)59-43(24-16-26-48(59)63)49-31-32-50(66-62(65-49)38-17-4-3-5-18-38)46-35-39(37-64)55(67-51-27-12-7-19-40(51)41-20-8-13-28-52(41)67)36-56(46)68-53-29-14-9-22-44(53)60-54(68)33-34-58-61(60)45-23-10-15-30-57(45)69-58/h3-7,11-14,16-17,19,24,26-29,31-32,36,38,41-43,46-47,49-50,52,58-59,61-62,65-66H,8-10,15,18,20-23,25,30,33-35H2,1-2H3.

What are the key properties of 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile?

2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 928.35 g/mol, XLogP of 13.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-5-[2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-4,4a,4b,5,8,8a-hexahydrofluoren-4-yl)-2,3,4,7-tetrahydro-1H-1,3-diazepin-4-yl]-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),15(20),16-tetraen-14-yl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 139550104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).