9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole

C54H58N2 — CID 129022549

IUPAC9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(C3C=C(c4ccccc4)CC([C@H]4C=CCCC4)C3)C2C(C2=CC3C4C=CCCC4N(C4CC=CC(c5ccccc5)C4)C3CC2)=C1
InChIInChI=1S/C54H58N2/c1-4-16-37(17-5-1)40-22-14-23-44(33-40)55-51-28-12-11-25-48(51)50-36-41(30-31-53(50)55)46-26-15-27-49-47-24-10-13-29-52(47)56(54(46)49)45-34-42(38-18-6-2-7-19-38)32-43(35-45)39-20-8-3-9-21-39/h1-2,4-8,10-11,13-20,22,24-27,29,34,36,39-40,43-45,48-51,53-54H,3,9,12,21,23,28,30-33,35H2/t39-,40?,43?,44?,45?,48?,49?,50?,51?,53?,54?/m0/s1
InChIKeyBCHDWYQZBMUARV-YONJXSQCSA-N
MW735.07 g/mol
LogP12.53
Rot. Bonds6

About 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole

9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole (PubChem CID 129022549) has the molecular formula C54H58N2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
PubChem CID129022549
Molecular FormulaC54H58N2
Molecular Weight735.07 g/mol
Exact Mass734.46
IUPAC Name9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(C3C=C(c4ccccc4)CC([C@H]4C=CCCC4)C3)C2C(C2=CC3C4C=CCCC4N(C4CC=CC(c5ccccc5)C4)C3CC2)=C1
InChIInChI=1S/C54H58N2/c1-4-16-37(17-5-1)40-22-14-23-44(33-40)55-51-28-12-11-25-48(51)50-36-41(30-31-53(50)55)46-26-15-27-49-47-24-10-13-29-52(47)56(54(46)49)45-34-42(38-18-6-2-7-19-38)32-43(35-45)39-20-8-3-9-21-39/h1-2,4-8,10-11,13-20,22,24-27,29,34,36,39-40,43-45,48-51,53-54H,3,9,12,21,23,28,30-33,35H2/t39-,40?,43?,44?,45?,48?,49?,50?,51?,53?,54?/m0/s1
InChIKeyBCHDWYQZBMUARV-YONJXSQCSA-N
XLogP12.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole (CID 129022549) is 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(C3C=C(c4ccccc4)CC([C@H]4C=CCCC4)C3)C2C(C2=CC3C4C=CCCC4N(C4CC=CC(c5ccccc5)C4)C3CC2)=C1.
What is the InChIKey of 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
The InChIKey is BCHDWYQZBMUARV-YONJXSQCSA-N. The full InChI is InChI=1S/C54H58N2/c1-4-16-37(17-5-1)40-22-14-23-44(33-40)55-51-28-12-11-25-48(51)50-36-41(30-31-53(50)55)46-26-15-27-49-47-24-10-13-29-52(47)56(54(46)49)45-34-42(38-18-6-2-7-19-38)32-43(35-45)39-20-8-3-9-21-39/h1-2,4-8,10-11,13-20,22,24-27,29,34,36,39-40,43-45,48-51,53-54H,3,9,12,21,23,28,30-33,35H2/t39-,40?,43?,44?,45?,48?,49?,50?,51?,53?,54?/m0/s1.
What are the key properties of 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole?
9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole has a molecular weight of 735.07 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(1S)-cyclohex-2-en-1-yl]-3-phenylcyclohex-2-en-1-yl]-1-[9-(5-phenylcyclohex-3-en-1-yl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 129022549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).