3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole

C54H72N2 — CID 134390548

IUPAC3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole
SMILESC1=CC(C2CC=C(N3C4CC(C5CCC6=C(C5)C5C=CCCC5N6C5CC(C6=CCCCC6)=CC(C6CCCCC6)C5)CC=C4C4C=CCCC43)CC2)=CCC1
InChIInChI=1S/C54H72N2/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/h4,10-11,14-16,20-21,28,30,32,39-42,44,46-48,51-52,54H,1-3,5-9,12-13,17-19,22-27,29,31,33-36H2
InChIKeyGNSZPOYTDKAXBY-UHFFFAOYSA-N
MW749.18 g/mol
LogP13.79
Rot. Bonds6

About 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole

3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole (PubChem CID 134390548) has the molecular formula C54H72N2 and a molecular weight of 749.18 g/mol. Its IUPAC name is 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole.

Molecular Properties

Compound Name3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole
PubChem CID134390548
Molecular FormulaC54H72N2
Molecular Weight749.18 g/mol
Exact Mass748.57
IUPAC Name3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole
SMILESC1=CC(C2CC=C(N3C4CC(C5CCC6=C(C5)C5C=CCCC5N6C5CC(C6=CCCCC6)=CC(C6CCCCC6)C5)CC=C4C4C=CCCC43)CC2)=CCC1
InChIInChI=1S/C54H72N2/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/h4,10-11,14-16,20-21,28,30,32,39-42,44,46-48,51-52,54H,1-3,5-9,12-13,17-19,22-27,29,31,33-36H2
InChIKeyGNSZPOYTDKAXBY-UHFFFAOYSA-N
XLogP13.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole?
The IUPAC name of 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole (CID 134390548) is 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole.
What is the SMILES notation for 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole?
The canonical SMILES for 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole is C1=CC(C2CC=C(N3C4CC(C5CCC6=C(C5)C5C=CCCC5N6C5CC(C6=CCCCC6)=CC(C6CCCCC6)C5)CC=C4C4C=CCCC43)CC2)=CCC1.
What is the InChIKey of 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole?
The InChIKey is GNSZPOYTDKAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N2/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/h4,10-11,14-16,20-21,28,30,32,39-42,44,46-48,51-52,54H,1-3,5-9,12-13,17-19,22-27,29,31,33-36H2.
What are the key properties of 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole?
3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole has a molecular weight of 749.18 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-1,2,3,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-[3-(cyclohexen-1-yl)-5-cyclohexylcyclohex-3-en-1-yl]-1,2,3,4,4b,7,8,8a-octahydrocarbazole is sourced from PubChem (CID 134390548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).