(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole

C36H54N2 — CID 121307525

IUPAC(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
SMILESC1=CC(N2C3CCC(C4CC[C@@H]5C(C4)C4C=CCCC4N5C4C=CCCC4)CC3[C@@H]3CCCCC32)CCC1
InChIInChI=1S/C36H54N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h3,5,7,11,13,15,25-36H,1-2,4,6,8-10,12,14,16-24H2/t25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35+,36?/m0/s1
InChIKeyDAORAQMIGMMDRT-PFGONNEDSA-N
MW514.84 g/mol
LogP8.30
Rot. Bonds3

About (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole

(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole (PubChem CID 121307525) has the molecular formula C36H54N2 and a molecular weight of 514.84 g/mol. Its IUPAC name is (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
PubChem CID121307525
Molecular FormulaC36H54N2
Molecular Weight514.84 g/mol
Exact Mass514.43
IUPAC Name(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
SMILESC1=CC(N2C3CCC(C4CC[C@@H]5C(C4)C4C=CCCC4N5C4C=CCCC4)CC3[C@@H]3CCCCC32)CCC1
InChIInChI=1S/C36H54N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h3,5,7,11,13,15,25-36H,1-2,4,6,8-10,12,14,16-24H2/t25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35+,36?/m0/s1
InChIKeyDAORAQMIGMMDRT-PFGONNEDSA-N
XLogP8.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The IUPAC name of (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole (CID 121307525) is (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole.
What is the SMILES notation for (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The canonical SMILES for (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole is C1=CC(N2C3CCC(C4CC[C@@H]5C(C4)C4C=CCCC4N5C4C=CCCC4)CC3[C@@H]3CCCCC32)CCC1.
What is the InChIKey of (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The InChIKey is DAORAQMIGMMDRT-PFGONNEDSA-N. The full InChI is InChI=1S/C36H54N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-23-25(19-21-35(31)37)26-20-22-36-32(24-26)30-16-8-10-18-34(30)38(36)28-13-5-2-6-14-28/h3,5,7,11,13,15,25-36H,1-2,4,6,8-10,12,14,16-24H2/t25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35+,36?/m0/s1.
What are the key properties of (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
(9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole has a molecular weight of 514.84 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-3-[(4bS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole is sourced from PubChem (CID 121307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).