2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile

C60H78N6S — CID 139550370

IUPAC2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)C1=CC2=C(CC1)N(C1=CC(N3C4=C(CCC=C4)C4CCCCC43)C(C#N)CC1C1NC(C3=CC=CCC3)NC(C3CCC=C4SC5=CC=CCC5C43)N1)C1C=CC(C(C)(C)C)CC21
InChIInChI=1S/C60H78N6S/c1-59(2,3)38-27-29-49-44(32-38)45-33-39(60(4,5)6)28-30-50(45)66(49)52-34-51(65-47-23-13-10-19-40(47)41-20-11-14-24-48(41)65)37(35-61)31-46(52)58-63-56(36-17-8-7-9-18-36)62-57(64-58)43-22-16-26-54-55(43)42-21-12-15-25-53(42)67-54/h7-8,12-13,15,17,23,25-27,29,33-34,37-38,41-44,46,48-49,51,55-58,62-64H,9-11,14,16,18-22,24,28,30-32H2,1-6H3
InChIKeyLXNBRYDTLDADBK-UHFFFAOYSA-N
MW915.39 g/mol
LogP12.97
Rot. Bonds5

About 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile

2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile (PubChem CID 139550370) has the molecular formula C60H78N6S and a molecular weight of 915.39 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile
PubChem CID139550370
Molecular FormulaC60H78N6S
Molecular Weight915.39 g/mol
Exact Mass914.60
IUPAC Name2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile
SMILESCC(C)(C)C1=CC2=C(CC1)N(C1=CC(N3C4=C(CCC=C4)C4CCCCC43)C(C#N)CC1C1NC(C3=CC=CCC3)NC(C3CCC=C4SC5=CC=CCC5C43)N1)C1C=CC(C(C)(C)C)CC21
InChIInChI=1S/C60H78N6S/c1-59(2,3)38-27-29-49-44(32-38)45-33-39(60(4,5)6)28-30-50(45)66(49)52-34-51(65-47-23-13-10-19-40(47)41-20-11-14-24-48(41)65)37(35-61)31-46(52)58-63-56(36-17-8-7-9-18-36)62-57(64-58)43-22-16-26-54-55(43)42-21-12-15-25-53(42)67-54/h7-8,12-13,15,17,23,25-27,29,33-34,37-38,41-44,46,48-49,51,55-58,62-64H,9-11,14,16,18-22,24,28,30-32H2,1-6H3
InChIKeyLXNBRYDTLDADBK-UHFFFAOYSA-N
XLogP12.97
TPSA66.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.39
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile (CID 139550370) is 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile is CC(C)(C)C1=CC2=C(CC1)N(C1=CC(N3C4=C(CCC=C4)C4CCCCC43)C(C#N)CC1C1NC(C3=CC=CCC3)NC(C3CCC=C4SC5=CC=CCC5C43)N1)C1C=CC(C(C)(C)C)CC21.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is LXNBRYDTLDADBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N6S/c1-59(2,3)38-27-29-49-44(32-38)45-33-39(60(4,5)6)28-30-50(45)66(49)52-34-51(65-47-23-13-10-19-40(47)41-20-11-14-24-48(41)65)37(35-61)31-46(52)58-63-56(36-17-8-7-9-18-36)62-57(64-58)43-22-16-26-54-55(43)42-21-12-15-25-53(42)67-54/h7-8,12-13,15,17,23,25-27,29,33-34,37-38,41-44,46,48-49,51,55-58,62-64H,9-11,14,16,18-22,24,28,30-32H2,1-6H3.
What are the key properties of 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile?
2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 915.39 g/mol, XLogP of 12.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,9a-octahydrocarbazol-9-yl)-5-[4-(1,2,3,9,9a,9b-hexahydrodibenzothiophen-1-yl)-6-cyclohexa-1,3-dien-1-yl-1,3,5-triazinan-2-yl]-4-(3,6-ditert-butyl-1,2,4b,5,6,8a-hexahydrocarbazol-9-yl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 139550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).