9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole

C46H58N2 — CID 130349578

IUPAC9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole
SMILESC1=CCCC(C2=C3CCC=CC3C(C3=CC(N4C5CCCCC5C5CCCCC54)CC(N4C5=C(CCC=C5)C5CCC=CC54)=C3)CC2)=C1
InChIInChI=1S/C46H58N2/c1-2-14-31(15-3-1)35-26-27-36(38-17-5-4-16-37(35)38)32-28-33(47-43-22-10-6-18-39(43)40-19-7-11-23-44(40)47)30-34(29-32)48-45-24-12-8-20-41(45)42-21-9-13-25-46(42)48/h1-2,5,10-11,14,17,22-23,28-29,34,36,38-39,41-43,45-46H,3-4,6-9,12-13,15-16,18-21,24-27,30H2
InChIKeyXUUKRQDZGGTBOD-UHFFFAOYSA-N
MW638.98 g/mol
LogP11.21
Rot. Bonds4

About 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole

9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole (PubChem CID 130349578) has the molecular formula C46H58N2 and a molecular weight of 638.98 g/mol. Its IUPAC name is 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole
PubChem CID130349578
Molecular FormulaC46H58N2
Molecular Weight638.98 g/mol
Exact Mass638.46
IUPAC Name9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole
SMILESC1=CCCC(C2=C3CCC=CC3C(C3=CC(N4C5CCCCC5C5CCCCC54)CC(N4C5=C(CCC=C5)C5CCC=CC54)=C3)CC2)=C1
InChIInChI=1S/C46H58N2/c1-2-14-31(15-3-1)35-26-27-36(38-17-5-4-16-37(35)38)32-28-33(47-43-22-10-6-18-39(43)40-19-7-11-23-44(40)47)30-34(29-32)48-45-24-12-8-20-41(45)42-21-9-13-25-46(42)48/h1-2,5,10-11,14,17,22-23,28-29,34,36,38-39,41-43,45-46H,3-4,6-9,12-13,15-16,18-21,24-27,30H2
InChIKeyXUUKRQDZGGTBOD-UHFFFAOYSA-N
XLogP11.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole with MolForge

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Related Compounds

2-[3-(2-cyanophenyl)-5-[3-(9-cyclohexa-1,3-dien-1-yl-3,4,4b,5,6,8a-hexahydrocarbazol-3-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 155471094
5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
CID 70994227
9-[(1R)-cyclohex-2-en-1-yl]-3-(9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 121307545
(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene
CID 175635688
6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 170144859
(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane
CID 173102404
5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine
CID 88530134
2,4a,7,8,9,9a-hexahydro-1H-fluoren-9-ylmethanol
CID 163639430
3-cyclohexa-1,3-dien-1-yl-9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-6-(9-cyclohex-2-en-1-yl-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl)-1,2,3,4-tetrahydrocarbazole
CID 138625862
6-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-4,4a,5,6-tetrahydrocarbazol-3-yl]-9-dibenzofuran-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 138655168
3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine
CID 67951716
9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole
CID 163680484

Frequently Asked Questions

What is the IUPAC name of 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole?
The IUPAC name of 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole (CID 130349578) is 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole.
What is the SMILES notation for 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole?
The canonical SMILES for 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole is C1=CCCC(C2=C3CCC=CC3C(C3=CC(N4C5CCCCC5C5CCCCC54)CC(N4C5=C(CCC=C5)C5CCC=CC54)=C3)CC2)=C1.
What is the InChIKey of 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole?
The InChIKey is XUUKRQDZGGTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2/c1-2-14-31(15-3-1)35-26-27-36(38-17-5-4-16-37(35)38)32-28-33(47-43-22-10-6-18-39(43)40-19-7-11-23-44(40)47)30-34(29-32)48-45-24-12-8-20-41(45)42-21-9-13-25-46(42)48/h1-2,5,10-11,14,17,22-23,28-29,34,36,38-39,41-43,45-46H,3-4,6-9,12-13,15-16,18-21,24-27,30H2.
What are the key properties of 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole?
9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole has a molecular weight of 638.98 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole is sourced from PubChem (CID 130349578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).