5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole

C30H31NO — CID 134390677

IUPAC5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2C3=C(OC2CC1)C1C2=C(CCCC2)N(C2=CCC(c4ccccc4)C=C2)C1C=C3
InChIInChI=1S/C30H31NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-3,5,8-10,14,16-19,21,23,27-29H,4,6-7,11-13,15H2
InChIKeyZNZAYZSAUKLLEV-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.93
Rot. Bonds2

About 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole

5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 134390677) has the molecular formula C30H31NO and a molecular weight of 421.58 g/mol. Its IUPAC name is 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
PubChem CID134390677
Molecular FormulaC30H31NO
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC Name5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
SMILESC1=CC2C3=C(OC2CC1)C1C2=C(CCCC2)N(C2=CCC(c4ccccc4)C=C2)C1C=C3
InChIInChI=1S/C30H31NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-3,5,8-10,14,16-19,21,23,27-29H,4,6-7,11-13,15H2
InChIKeyZNZAYZSAUKLLEV-UHFFFAOYSA-N
XLogP6.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole with MolForge

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Related Compounds

9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
9-(4-phenylcyclohexa-1,5-dien-1-yl)-3-(4-phenylphenyl)carbazole
CID 129022406
14-[4-(3,4-dihydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),3(8),4,11,15(20)-pentaene
CID 174244687
9-cyclohexyl-15-(4-phenylcyclohexa-1,5-dien-1-yl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17-nonaene
CID 174299395
N-[2-[6-[9-(cyclohexen-1-yl)carbazol-2-yl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-1-(3-phenylcyclohexa-1,5-dien-1-yl)-2,3,5a,6,7,9a-hexahydrodibenzofuran-4-amine
CID 146490702
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297214
14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
CID 174290081
9-[4-(4-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 129310423
(1S,2R,6S)-2-phenyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 125487330
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole
CID 163817350
cyclohexen-1-ylbenzene;cyclohex-2-en-1-ylbenzene;cyclohex-3-en-1-ylbenzene;ethane
CID 158943927

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole (CID 134390677) is 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole is C1=CC2C3=C(OC2CC1)C1C2=C(CCCC2)N(C2=CCC(c4ccccc4)C=C2)C1C=C3.
What is the InChIKey of 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole?
The InChIKey is ZNZAYZSAUKLLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-3,5,8-10,14,16-19,21,23,27-29H,4,6-7,11-13,15H2.
What are the key properties of 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole?
5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 421.58 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 134390677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).