3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

C54H68N2 — CID 134390713

IUPAC3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CCC(C2C=C(C3=CCCCC3)CC(N3C4=C(C=C(C5=CC=C6C7CCCCC7N(C7=CCC(C8=CCCCC8)C=C7)C6C5)CC4)C4CCC=CC43)C2)CC1
InChIInChI=1S/C54H68N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-30-26-42(36-54(49)55)41-27-31-53-50(35-41)48-21-11-13-23-52(48)56(53)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2,6,13-14,18,23-24,26,28-30,32,35,38,40,43,46-48,51-52,54H,1,3-5,7-12,15-17,19-22,25,27,31,33-34,36H2
InChIKeyYAMFLHYVGKSPNW-UHFFFAOYSA-N
MW745.15 g/mol
LogP13.63
Rot. Bonds6

About 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole

3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (PubChem CID 134390713) has the molecular formula C54H68N2 and a molecular weight of 745.15 g/mol. Its IUPAC name is 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.

Molecular Properties

Compound Name3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
PubChem CID134390713
Molecular FormulaC54H68N2
Molecular Weight745.15 g/mol
Exact Mass744.54
IUPAC Name3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CCC(C2C=C(C3=CCCCC3)CC(N3C4=C(C=C(C5=CC=C6C7CCCCC7N(C7=CCC(C8=CCCCC8)C=C7)C6C5)CC4)C4CCC=CC43)C2)CC1
InChIInChI=1S/C54H68N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-30-26-42(36-54(49)55)41-27-31-53-50(35-41)48-21-11-13-23-52(48)56(53)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2,6,13-14,18,23-24,26,28-30,32,35,38,40,43,46-48,51-52,54H,1,3-5,7-12,15-17,19-22,25,27,31,33-34,36H2
InChIKeyYAMFLHYVGKSPNW-UHFFFAOYSA-N
XLogP13.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.15
LogP ≤ 513.63
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)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The IUPAC name of 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole (CID 134390713) is 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole.
What is the SMILES notation for 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The canonical SMILES for 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is C1=CCC(C2C=C(C3=CCCCC3)CC(N3C4=C(C=C(C5=CC=C6C7CCCCC7N(C7=CCC(C8=CCCCC8)C=C7)C6C5)CC4)C4CCC=CC43)C2)CC1.
What is the InChIKey of 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
The InChIKey is YAMFLHYVGKSPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N2/c1-4-14-37(15-5-1)40-24-28-45(29-25-40)55-51-22-12-10-20-47(51)49-30-26-42(36-54(49)55)41-27-31-53-50(35-41)48-21-11-13-23-52(48)56(53)46-33-43(38-16-6-2-7-17-38)32-44(34-46)39-18-8-3-9-19-39/h2,6,13-14,18,23-24,26,28-30,32,35,38,40,43,46-48,51-52,54H,1,3-5,7-12,15-17,19-22,25,27,31,33-34,36H2.
What are the key properties of 3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole?
3-[9-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole has a molecular weight of 745.15 g/mol, XLogP of 13.63, 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)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole is sourced from PubChem (CID 134390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).