6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole

C42H45NO — CID 134390460

IUPAC6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2OC3=C(C=CCC3C3=CC4C5C=CCCC5N(C5=CC(C6=CCCC=C6)=CC(C6C=CCCC6)C5)C4C=C3)C2C=C1
InChIInChI=1S/C42H45NO/c1-3-12-28(13-4-1)31-24-32(29-14-5-2-6-15-29)26-33(25-31)43-39-20-9-7-16-35(39)38-27-30(22-23-40(38)43)34-18-11-19-37-36-17-8-10-21-41(36)44-42(34)37/h3,5,7-8,10-14,16-17,19,21-25,27,29,32,34-36,38-41H,1-2,4,6,9,15,18,20,26H2
InChIKeyKZBHHAQAYSOBTF-UHFFFAOYSA-N
MW579.83 g/mol
LogP9.55
Rot. Bonds4

About 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole

6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole (PubChem CID 134390460) has the molecular formula C42H45NO and a molecular weight of 579.83 g/mol. Its IUPAC name is 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
PubChem CID134390460
Molecular FormulaC42H45NO
Molecular Weight579.83 g/mol
Exact Mass579.35
IUPAC Name6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2OC3=C(C=CCC3C3=CC4C5C=CCCC5N(C5=CC(C6=CCCC=C6)=CC(C6C=CCCC6)C5)C4C=C3)C2C=C1
InChIInChI=1S/C42H45NO/c1-3-12-28(13-4-1)31-24-32(29-14-5-2-6-15-29)26-33(25-31)43-39-20-9-7-16-35(39)38-27-30(22-23-40(38)43)34-18-11-19-37-36-17-8-10-21-41(36)44-42(34)37/h3,5,7-8,10-14,16-17,19,21-25,27,29,32,34-36,38-41H,1-2,4,6,9,15,18,20,26H2
InChIKeyKZBHHAQAYSOBTF-UHFFFAOYSA-N
XLogP9.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole with MolForge

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Related Compounds

4-methyl-3,4,5a,9a-tetrahydrodibenzofuran
CID 90120968
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 129021955
2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
CID 146266759
7-[9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohexen-1-yl]-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-cyclohexyl-1,2,4a,7,8,9a-hexahydrocarbazole
CID 134390437
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine
CID 163792925
(4R,6aR,10aS)-2-amino-4-[(1S)-cyclohex-2-en-1-yl]-5-oxo-6a,10a-dihydro-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 124678118
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
4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine
CID 130180713
N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
CID 167133887
6-[9-(3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-2-yl]-9-(5-cyclohex-2-en-1-yl-3-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazole
CID 134390709

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole (CID 134390460) is 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole is C1=CC2OC3=C(C=CCC3C3=CC4C5C=CCCC5N(C5=CC(C6=CCCC=C6)=CC(C6C=CCCC6)C5)C4C=C3)C2C=C1.
What is the InChIKey of 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The InChIKey is KZBHHAQAYSOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NO/c1-3-12-28(13-4-1)31-24-32(29-14-5-2-6-15-29)26-33(25-31)43-39-20-9-7-16-35(39)38-27-30(22-23-40(38)43)34-18-11-19-37-36-17-8-10-21-41(36)44-42(34)37/h3,5,7-8,10-14,16-17,19,21-25,27,29,32,34-36,38-41H,1-2,4,6,9,15,18,20,26H2.
What are the key properties of 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole?
6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole has a molecular weight of 579.83 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 134390460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).