4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile

C39H42N2 — CID 146276106

IUPAC4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C39H42N2/c1-3-5-7-9-11-32-21-25-38-36(27-32)37-28-33(12-10-8-6-4-2)22-26-39(37)41(38)35-23-19-31(20-24-35)14-13-30-15-17-34(29-40)18-16-30/h13-28H,3-12H2,1-2H3/b14-13+
InChIKeyIYXXDRLWDJBARN-BUHFOSPRSA-N
MW538.78 g/mol
LogP11.07
Rot. Bonds13

About 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile

4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile (PubChem CID 146276106) has the molecular formula C39H42N2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
PubChem CID146276106
Molecular FormulaC39H42N2
Molecular Weight538.78 g/mol
Exact Mass538.33
IUPAC Name4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C39H42N2/c1-3-5-7-9-11-32-21-25-38-36(27-32)37-28-33(12-10-8-6-4-2)22-26-39(37)41(38)35-23-19-31(20-24-35)14-13-30-15-17-34(29-40)18-16-30/h13-28H,3-12H2,1-2H3/b14-13+
InChIKeyIYXXDRLWDJBARN-BUHFOSPRSA-N
XLogP11.07
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 162009862
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
ethane;9-(4-ethenylphenyl)-3,6-dihexylcarbazole
CID 153373641
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
4-heptylbenzonitrile
CID 575863
9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
CID 154973928
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
CID 88901550
3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid
CID 174702518
CID 174005636
CID 174005636
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile (CID 146276106) is 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile is CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile?
The InChIKey is IYXXDRLWDJBARN-BUHFOSPRSA-N. The full InChI is InChI=1S/C39H42N2/c1-3-5-7-9-11-32-21-25-38-36(27-32)37-28-33(12-10-8-6-4-2)22-26-39(37)41(38)35-23-19-31(20-24-35)14-13-30-15-17-34(29-40)18-16-30/h13-28H,3-12H2,1-2H3/b14-13+.
What are the key properties of 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile?
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile has a molecular weight of 538.78 g/mol, XLogP of 11.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 146276106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).