9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole

C54H58N2 — CID 138625926

IUPAC9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
SMILESC1=CCC(C2=CCC(N3C4=C(C=CCC4)C4C=C(C5CC=C(C6C=C7C(=CC6)N(C6=CC=CC(C8=CCCC=C8)C6)C6C=CC=CC76)CC5)CCC43)C=C2)C=C1
InChIInChI=1S/C54H58N2/c1-3-12-37(13-4-1)39-26-30-45(31-27-39)55-51-20-9-7-18-47(51)49-35-43(28-32-53(49)55)40-22-24-41(25-23-40)44-29-33-54-50(36-44)48-19-8-10-21-52(48)56(54)46-17-11-16-42(34-46)38-14-5-2-6-15-38/h1,3-5,7-8,10-12,14-19,21,24,26-27,30,33,35-37,40,42,44-45,48-49,52-53H,2,6,9,13,20,22-23,25,28-29,31-32,34H2
InChIKeyNFHUKQMJPMLNPF-UHFFFAOYSA-N
MW735.07 g/mol
LogP12.72
Rot. Bonds6

About 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole

9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole (PubChem CID 138625926) has the molecular formula C54H58N2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
PubChem CID138625926
Molecular FormulaC54H58N2
Molecular Weight735.07 g/mol
Exact Mass734.46
IUPAC Name9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
SMILESC1=CCC(C2=CCC(N3C4=C(C=CCC4)C4C=C(C5CC=C(C6C=C7C(=CC6)N(C6=CC=CC(C8=CCCC=C8)C6)C6C=CC=CC76)CC5)CCC43)C=C2)C=C1
InChIInChI=1S/C54H58N2/c1-3-12-37(13-4-1)39-26-30-45(31-27-39)55-51-20-9-7-18-47(51)49-35-43(28-32-53(49)55)40-22-24-41(25-23-40)44-29-33-54-50(36-44)48-19-8-10-21-52(48)56(54)46-17-11-16-42(34-46)38-14-5-2-6-15-38/h1,3-5,7-8,10-12,14-19,21,24,26-27,30,33,35-37,40,42,44-45,48-49,52-53H,2,6,9,13,20,22-23,25,28-29,31-32,34H2
InChIKeyNFHUKQMJPMLNPF-UHFFFAOYSA-N
XLogP12.72
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 ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole with MolForge

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Related Compounds

6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole
CID 169037522
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
9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole
CID 163561559
9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole
CID 139525844
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
5-[4-[9-(4,4a-dihydronaphthalen-2-yl)-10-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,2,8,8a-tetrahydroanthracen-2-yl]phenyl]-6-methylidenepyrazino[2,3-c]isoquinoline
CID 89063900
7-[3-[9-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,4b,8a-tetrahydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 138613805
(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
2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol
CID 89394768
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
6-bromo-3-cyclohexa-1,5-dien-1-yl-9-(3-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3,4-dihydrocarbazole
CID 163799404
9-phenyl-3-[4-[9-(4-phenylcyclohexa-2,4-dien-1-yl)-2,3,4b,8a-tetrahydrocarbazol-3-yl]phenyl]carbazole
CID 126590305

Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole (CID 138625926) is 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole is C1=CCC(C2=CCC(N3C4=C(C=CCC4)C4C=C(C5CC=C(C6C=C7C(=CC6)N(C6=CC=CC(C8=CCCC=C8)C6)C6C=CC=CC76)CC5)CCC43)C=C2)C=C1.
What is the InChIKey of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole?
The InChIKey is NFHUKQMJPMLNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N2/c1-3-12-37(13-4-1)39-26-30-45(31-27-39)55-51-20-9-7-18-47(51)49-35-43(28-32-53(49)55)40-22-24-41(25-23-40)44-29-33-54-50(36-44)48-19-8-10-21-52(48)56(54)46-17-11-16-42(34-46)38-14-5-2-6-15-38/h1,3-5,7-8,10-12,14-19,21,24,26-27,30,33,35-37,40,42,44-45,48-49,52-53H,2,6,9,13,20,22-23,25,28-29,31-32,34H2.
What are the key properties of 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole?
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole has a molecular weight of 735.07 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 138625926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).