9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene

C53H53N — CID 144649896

IUPAC9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CC/C=C(/C=C(\CCC)c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2ccccc2C2CCC2)c(C)c1
InChIInChI=1S/C44H43N.C9H10/c1-4-13-34(32-23-26-37(27-24-32)45-43-21-10-8-19-41(43)42-20-9-11-22-44(42)45)30-35(14-5-2)36-25-28-38(31(3)29-36)40-18-7-6-17-39(40)33-15-12-16-33;1-8(2)9-6-4-3-5-7-9/h6-11,14,17-30,33H,4-5,12-13,15-16H2,1-3H3;3-7H,1H2,2H3/b34-30+,35-14-;
InChIKeyGYPQTMRBIWQVPE-JRCSTLQPSA-N
MW704.01 g/mol
LogP15.42
Rot. Bonds10

About 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene

9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene (PubChem CID 144649896) has the molecular formula C53H53N and a molecular weight of 704.01 g/mol. Its IUPAC name is 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
PubChem CID144649896
Molecular FormulaC53H53N
Molecular Weight704.01 g/mol
Exact Mass703.42
IUPAC Name9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CC/C=C(/C=C(\CCC)c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2ccccc2C2CCC2)c(C)c1
InChIInChI=1S/C44H43N.C9H10/c1-4-13-34(32-23-26-37(27-24-32)45-43-21-10-8-19-41(43)42-20-9-11-22-44(42)45)30-35(14-5-2)36-25-28-38(31(3)29-36)40-18-7-6-17-39(40)33-15-12-16-33;1-8(2)9-6-4-3-5-7-9/h6-11,14,17-30,33H,4-5,12-13,15-16H2,1-3H3;3-7H,1H2,2H3/b34-30+,35-14-;
InChIKeyGYPQTMRBIWQVPE-JRCSTLQPSA-N
XLogP15.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.01
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[3-carbazol-9-yl-5-[(4E,6Z)-6-dibenzofuran-2-ylnona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649919
9-[4-[(E)-6-(4-phenylphenyl)non-4-en-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649951
1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole;prop-1-en-2-ylbenzene
CID 144649943
10-(2-cyclobutylphenyl)-5-[4-(4-cyclobutylphenyl)phenyl]-7,7,9-trimethylindeno[2,1-b]carbazole
CID 145018290
9-[4-carbazol-9-yl-2-[4-[(4E,6E)-6-phenyl-8-pyridin-2-ylnona-4,6,8-trien-4-yl]phenyl]phenyl]carbazole
CID 143267302
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-prop-1-en-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]aniline
CID 58568883
14-[4-[cyclobutylidene(phenyl)methyl]phenyl]-19-(2-cyclobutylphenyl)-18-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 145449791
4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide
CID 145018238
1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
CID 144649944
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[4-[3-(4-methylphenyl)-5-[4-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole;2-methyl-1-(2-methylphenyl)-4-phenylbenzene
CID 143723538
9-[4-[(E)-3-(4-carbazol-9-ylphenyl)but-2-en-2-yl]phenyl]carbazole
CID 140924005
N'-benzyl-N-[1-(3-carbazol-9-ylphenyl)ethylidene]-3-methyl-4-phenylbenzenecarboximidamide
CID 154664219

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene?
The IUPAC name of 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene (CID 144649896) is 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene.
What is the SMILES notation for 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene?
The canonical SMILES for 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.CC/C=C(/C=C(\CCC)c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2ccccc2C2CCC2)c(C)c1.
What is the InChIKey of 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene?
The InChIKey is GYPQTMRBIWQVPE-JRCSTLQPSA-N. The full InChI is InChI=1S/C44H43N.C9H10/c1-4-13-34(32-23-26-37(27-24-32)45-43-21-10-8-19-41(43)42-20-9-11-22-44(42)45)30-35(14-5-2)36-25-28-38(31(3)29-36)40-18-7-6-17-39(40)33-15-12-16-33;1-8(2)9-6-4-3-5-7-9/h6-11,14,17-30,33H,4-5,12-13,15-16H2,1-3H3;3-7H,1H2,2H3/b34-30+,35-14-;.
What are the key properties of 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene?
9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene has a molecular weight of 704.01 g/mol, XLogP of 15.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4E,6Z)-6-[4-(2-cyclobutylphenyl)-3-methylphenyl]nona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene is sourced from PubChem (CID 144649896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).