6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole

C54H86N2 — CID 121400036

IUPAC6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
SMILESCCCCC(C)C1CC(C2CC=CCC2)CC(N2C3CCC(C4CCC5C(CCCCCCN5C5C=CC(C6C=CCCC6)CC5)C4)=CC3C3CCCCC32)C1
InChIInChI=1S/C54H86N2/c1-3-4-17-39(2)46-35-47(41-20-12-8-13-21-41)37-49(36-46)56-53-24-15-14-23-50(53)51-38-44(28-32-54(51)56)43-27-31-52-45(34-43)22-9-5-6-16-33-55(52)48-29-25-42(26-30-48)40-18-10-7-11-19-40/h8,10,12,18,25,29,38-43,45-54H,3-7,9,11,13-17,19-24,26-28,30-37H2,1-2H3
InChIKeyREPGEOVIJJCOEL-UHFFFAOYSA-N
MW763.30 g/mol
LogP14.28
Rot. Bonds9

About 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole

6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole (PubChem CID 121400036) has the molecular formula C54H86N2 and a molecular weight of 763.30 g/mol. Its IUPAC name is 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
PubChem CID121400036
Molecular FormulaC54H86N2
Molecular Weight763.30 g/mol
Exact Mass762.68
IUPAC Name6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole
SMILESCCCCC(C)C1CC(C2CC=CCC2)CC(N2C3CCC(C4CCC5C(CCCCCCN5C5C=CC(C6C=CCCC6)CC5)C4)=CC3C3CCCCC32)C1
InChIInChI=1S/C54H86N2/c1-3-4-17-39(2)46-35-47(41-20-12-8-13-21-41)37-49(36-46)56-53-24-15-14-23-50(53)51-38-44(28-32-54(51)56)43-27-31-52-45(34-43)22-9-5-6-16-33-55(52)48-29-25-42(26-30-48)40-18-10-7-11-19-40/h8,10,12,18,25,29,38-43,45-54H,3-7,9,11,13-17,19-24,26-28,30-37H2,1-2H3
InChIKeyREPGEOVIJJCOEL-UHFFFAOYSA-N
XLogP14.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.30
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-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 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The IUPAC name of 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole (CID 121400036) is 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole.
What is the SMILES notation for 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The canonical SMILES for 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole is CCCCC(C)C1CC(C2CC=CCC2)CC(N2C3CCC(C4CCC5C(CCCCCCN5C5C=CC(C6C=CCCC6)CC5)C4)=CC3C3CCCCC32)C1.
What is the InChIKey of 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
The InChIKey is REPGEOVIJJCOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86N2/c1-3-4-17-39(2)46-35-47(41-20-12-8-13-21-41)37-49(36-46)56-53-24-15-14-23-50(53)51-38-44(28-32-54(51)56)43-27-31-52-45(34-43)22-9-5-6-16-33-55(52)48-29-25-42(26-30-48)40-18-10-7-11-19-40/h8,10,12,18,25,29,38-43,45-54H,3-7,9,11,13-17,19-24,26-28,30-37H2,1-2H3.
What are the key properties of 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole?
6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole has a molecular weight of 763.30 g/mol, XLogP of 14.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2,3,4,5,6,7,7a,8,9,10,11,11a-dodecahydrobenzo[b]azonin-9-yl]-9-(3-cyclohex-3-en-1-yl-5-hexan-2-ylcyclohexyl)-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazole is sourced from PubChem (CID 121400036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).