3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole

C55H74N2 — CID 134390368

IUPAC3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESCC1C=CCC(C2CC(C3CC=CCC3)CC(N3C4C=CC=CC4C4C=C(C5CC=CC6C7CCC=CC7N(C7C=CC(C8=CCCCC8)CC7)C56)CCC43)C2)C1
InChIInChI=1S/C55H74N2/c1-37-14-12-19-41(32-37)44-33-43(39-17-6-3-7-18-39)34-46(35-44)56-52-24-10-9-21-49(52)51-36-42(28-31-54(51)56)47-22-13-23-50-48-20-8-11-25-53(48)57(55(47)50)45-29-26-40(27-30-45)38-15-4-2-5-16-38/h3,6,9-15,21,23-26,29,36-37,39-41,43-55H,2,4-5,7-8,16-20,22,27-28,30-35H2,1H3
InChIKeyJEPJMLNTYDUHAC-UHFFFAOYSA-N
MW763.21 g/mol
LogP12.91
Rot. Bonds6

About 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole

3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole (PubChem CID 134390368) has the molecular formula C55H74N2 and a molecular weight of 763.21 g/mol. Its IUPAC name is 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
PubChem CID134390368
Molecular FormulaC55H74N2
Molecular Weight763.21 g/mol
Exact Mass762.59
IUPAC Name3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESCC1C=CCC(C2CC(C3CC=CCC3)CC(N3C4C=CC=CC4C4C=C(C5CC=CC6C7CCC=CC7N(C7C=CC(C8=CCCCC8)CC7)C56)CCC43)C2)C1
InChIInChI=1S/C55H74N2/c1-37-14-12-19-41(32-37)44-33-43(39-17-6-3-7-18-39)34-46(35-44)56-52-24-10-9-21-49(52)51-36-42(28-31-54(51)56)47-22-13-23-50-48-20-8-11-25-53(48)57(55(47)50)45-29-26-40(27-30-45)38-15-4-2-5-16-38/h3,6,9-15,21,23-26,29,36-37,39-41,43-55H,2,4-5,7-8,16-20,22,27-28,30-35H2,1H3
InChIKeyJEPJMLNTYDUHAC-UHFFFAOYSA-N
XLogP12.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.21
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole (CID 134390368) is 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole is CC1C=CCC(C2CC(C3CC=CCC3)CC(N3C4C=CC=CC4C4C=C(C5CC=CC6C7CCC=CC7N(C7C=CC(C8=CCCCC8)CC7)C56)CCC43)C2)C1.
What is the InChIKey of 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The InChIKey is JEPJMLNTYDUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N2/c1-37-14-12-19-41(32-37)44-33-43(39-17-6-3-7-18-39)34-46(35-44)56-52-24-10-9-21-49(52)51-36-42(28-31-54(51)56)47-22-13-23-50-48-20-8-11-25-53(48)57(55(47)50)45-29-26-40(27-30-45)38-15-4-2-5-16-38/h3,6,9-15,21,23-26,29,36-37,39-41,43-55H,2,4-5,7-8,16-20,22,27-28,30-35H2,1H3.
What are the key properties of 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole has a molecular weight of 763.21 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,4a,4b,5,6,8a,9a-octahydrocarbazol-1-yl]-9-[3-cyclohex-3-en-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexyl]-1,2,4a,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 134390368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).