9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene

C56H57N3O2 — CID 157235846

About 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene

9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene (PubChem CID 157235846) has the molecular formula C56H57N3O2 and a molecular weight of 804.09 g/mol. Its IUPAC name is 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene.

Molecular Properties

• Compound Name: 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene
• PubChem CID: 157235846
• Molecular Formula: C56H57N3O2
• Molecular Weight: 804.09 g/mol
• Exact Mass: 803.45
• IUPAC Name: 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene
• SMILES: C1=C[C@H](n2c3ccccc3c3ccccc32)CCC1.C=CC1C=CCCC1.O[C@@H]1[C@H](O)CCC[C@H]1n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12
• InChI: InChI=1S/C18H19NO2.C18H17N.C12H9N.C8H12/c20-17-11-5-10-16(18(17)21)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-8-6-4-3-5-7-8/h1-4,6-9,16-18,20-21H,5,10-11H2;2,4-8,10-14H,1,3,9H2;1-8,13H;2,4,6,8H,1,3,5,7H2/t16-,17-,18+;14-;;/m10../s1
• InChIKey: AUPWYNKPZGTPSE-QXVOAAQISA-N
• XLogP: 14.17
• TPSA: 66.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.09
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene?

The IUPAC name of 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene (CID 157235846) is 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene.

What is the SMILES notation for 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene?

The canonical SMILES for 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene is C1=C[C@H](n2c3ccccc3c3ccccc32)CCC1.C=CC1C=CCCC1.O[C@@H]1[C@H](O)CCC[C@H]1n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.

What is the InChIKey of 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene?

The InChIKey is AUPWYNKPZGTPSE-QXVOAAQISA-N. The full InChI is InChI=1S/C18H19NO2.C18H17N.C12H9N.C8H12/c20-17-11-5-10-16(18(17)21)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-8-6-4-3-5-7-8/h1-4,6-9,16-18,20-21H,5,10-11H2;2,4-8,10-14H,1,3,9H2;1-8,13H;2,4,6,8H,1,3,5,7H2/t16-,17-,18+;14-;;/m10../s1.

What are the key properties of 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene?

9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene has a molecular weight of 804.09 g/mol, XLogP of 14.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene is sourced from PubChem (CID 157235846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).