3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole

C51H59NO — CID 121479544

IUPAC3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole
SMILESC=C/C=C\C=C(/CC)C1=C(C2CCCCC2)CC(C2=CCCC(C3=CC4C5=C(C=CCC5)N(c5cccc(C)c6c(oc5)CCC=C6)C4CC3)=C2)C=C1
InChIInChI=1S/C51H59NO/c1-4-6-8-18-37(5-2)45-30-28-41(33-47(45)38-19-9-7-10-20-38)39-21-16-22-40(32-39)42-29-31-50-48(34-42)46-25-11-13-26-49(46)52(50)43-23-15-17-36(3)44-24-12-14-27-51(44)53-35-43/h4,6,8,12-13,15,17-18,21,23-24,26,28,30,32,34-35,38,41,48,50H,1,5,7,9-11,14,16,19-20,22,25,27,29,31,33H2,2-3H3/b8-6-,23-15-,36-17-,37-18+,43-35+
InChIKeyYPFKJKJOKLGUAI-XOPQOYQDSA-N
MW702.04 g/mol
LogP13.98
Rot. Bonds8

About 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole

3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole (PubChem CID 121479544) has the molecular formula C51H59NO and a molecular weight of 702.04 g/mol. Its IUPAC name is 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole.

Molecular Properties

Compound Name3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole
PubChem CID121479544
Molecular FormulaC51H59NO
Molecular Weight702.04 g/mol
Exact Mass701.46
IUPAC Name3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole
SMILESC=C/C=C\C=C(/CC)C1=C(C2CCCCC2)CC(C2=CCCC(C3=CC4C5=C(C=CCC5)N(c5cccc(C)c6c(oc5)CCC=C6)C4CC3)=C2)C=C1
InChIInChI=1S/C51H59NO/c1-4-6-8-18-37(5-2)45-30-28-41(33-47(45)38-19-9-7-10-20-38)39-21-16-22-40(32-39)42-29-31-50-48(34-42)46-25-11-13-26-49(46)52(50)43-23-15-17-36(3)44-24-12-14-27-51(44)53-35-43/h4,6,8,12-13,15,17-18,21,23-24,26,28,30,32,34-35,38,41,48,50H,1,5,7,9-11,14,16,19-20,22,25,27,29,31,33H2,2-3H3/b8-6-,23-15-,36-17-,37-18+,43-35+
InChIKeyYPFKJKJOKLGUAI-XOPQOYQDSA-N
XLogP13.98
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.04
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole with MolForge

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Related Compounds

[3-(5-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]benzene
CID 123713817
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005
3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
CID 123617076
6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
CID 155036722
5-[5-[2-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-6-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163887089
8-(5-cyclohex-2-en-1-ylspiro[1,2-dihydroxanthene-9,9'-xanthene]-3-yl)-9-phenyl-1,2-dihydrocarbazole
CID 135159497
N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
CID 168814507
11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene
CID 174090916
2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
CID 165020970
(1S,5R,8R,11S)-10-cycloheptyl-7-(2-methylphenyl)-11-(2-oxopropyl)-2-oxa-7,10-diazatricyclo[6.3.0.01,5]undecane-3,6,9-trione
CID 99740706
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
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
CID 146564066

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole?
The IUPAC name of 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole (CID 121479544) is 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole.
What is the SMILES notation for 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole?
The canonical SMILES for 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole is C=C/C=C\C=C(/CC)C1=C(C2CCCCC2)CC(C2=CCCC(C3=CC4C5=C(C=CCC5)N(c5cccc(C)c6c(oc5)CCC=C6)C4CC3)=C2)C=C1.
What is the InChIKey of 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole?
The InChIKey is YPFKJKJOKLGUAI-XOPQOYQDSA-N. The full InChI is InChI=1S/C51H59NO/c1-4-6-8-18-37(5-2)45-30-28-41(33-47(45)38-19-9-7-10-20-38)39-21-16-22-40(32-39)42-29-31-50-48(34-42)46-25-11-13-26-49(46)52(50)43-23-15-17-36(3)44-24-12-14-27-51(44)53-35-43/h4,6,8,12-13,15,17-18,21,23-24,26,28,30,32,34-35,38,41,48,50H,1,5,7,9-11,14,16,19-20,22,25,27,29,31,33H2,2-3H3/b8-6-,23-15-,36-17-,37-18+,43-35+.
What are the key properties of 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole?
3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole has a molecular weight of 702.04 g/mol, XLogP of 13.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-cyclohexyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-9-(7-methyl-10,11-dihydro-1-benzoxonin-3-yl)-1,2,4a,5,6,9a-hexahydrocarbazole is sourced from PubChem (CID 121479544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).