6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole

C48H54N2 — CID 170144861

IUPAC6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole
SMILESC1=CCC(C2=C[C@H](N3C4=C(CCC=C4)C4CC(c5ccc6c(c5)c5c(n6C6CC=CCC6)=CCCC=5)CCC43)C(C3=CCCCC3)C=C2)C=C1
InChIInChI=1S/C48H54N2/c1-4-14-33(15-5-1)37-24-27-39(34-16-6-2-7-17-34)48(32-37)50-45-23-13-11-21-41(45)43-31-36(26-29-47(43)50)35-25-28-46-42(30-35)40-20-10-12-22-44(40)49(46)38-18-8-3-9-19-38/h1,3-5,8,13-14,16,20,22-25,27-28,30,32-33,36,38-39,43,47-48H,2,6-7,9-12,15,17-19,21,26,29,31H2/t33?,36?,38?,39?,43?,47?,48-/m0/s1
InChIKeyXUXJIABLXJKQBC-JTMKGYQNSA-N
MW658.97 g/mol
LogP10.56
Rot. Bonds5

About 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole

6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole (PubChem CID 170144861) has the molecular formula C48H54N2 and a molecular weight of 658.97 g/mol. Its IUPAC name is 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole.

Molecular Properties

Compound Name6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole
PubChem CID170144861
Molecular FormulaC48H54N2
Molecular Weight658.97 g/mol
Exact Mass658.43
IUPAC Name6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole
SMILESC1=CCC(C2=C[C@H](N3C4=C(CCC=C4)C4CC(c5ccc6c(c5)c5c(n6C6CC=CCC6)=CCCC=5)CCC43)C(C3=CCCCC3)C=C2)C=C1
InChIInChI=1S/C48H54N2/c1-4-14-33(15-5-1)37-24-27-39(34-16-6-2-7-17-34)48(32-37)50-45-23-13-11-21-41(45)43-31-36(26-29-47(43)50)35-25-28-46-42(30-35)40-20-10-12-22-44(40)49(46)38-18-8-3-9-19-38/h1,3-5,8,13-14,16,20,22-25,27-28,30,32-33,36,38-39,43,47-48H,2,6-7,9-12,15,17-19,21,26,29,31H2/t33?,36?,38?,39?,43?,47?,48-/m0/s1
InChIKeyXUXJIABLXJKQBC-JTMKGYQNSA-N
XLogP10.56
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole?
The IUPAC name of 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole (CID 170144861) is 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole.
What is the SMILES notation for 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole?
The canonical SMILES for 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole is C1=CCC(C2=C[C@H](N3C4=C(CCC=C4)C4CC(c5ccc6c(c5)c5c(n6C6CC=CCC6)=CCCC=5)CCC43)C(C3=CCCCC3)C=C2)C=C1.
What is the InChIKey of 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole?
The InChIKey is XUXJIABLXJKQBC-JTMKGYQNSA-N. The full InChI is InChI=1S/C48H54N2/c1-4-14-33(15-5-1)37-24-27-39(34-16-6-2-7-17-34)48(32-37)50-45-23-13-11-21-41(45)43-31-36(26-29-47(43)50)35-25-28-46-42(30-35)40-20-10-12-22-44(40)49(46)38-18-8-3-9-19-38/h1,3-5,8,13-14,16,20,22-25,27-28,30,32-33,36,38-39,43,47-48H,2,6-7,9-12,15,17-19,21,26,29,31H2/t33?,36?,38?,39?,43?,47?,48-/m0/s1.
What are the key properties of 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole?
6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole has a molecular weight of 658.97 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole is sourced from PubChem (CID 170144861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).