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

C94H97N3O — CID 162009862

IUPAC4-[(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
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1.CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C47H48N2.C47H49NO/c1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)49(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-48)24-22-38;1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)48(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-49)24-22-38/h13-34H,3-12H2,1-2H3;13-35H,3-12H2,1-2H3/b2*18-17+,20-19+
InChIKeyYTIDJDKVERSHGU-CWTPAUSGSA-N
MW1284.83 g/mol
LogP26.42
Rot. Bonds31

About 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

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 (PubChem CID 162009862) has the molecular formula C94H97N3O and a molecular weight of 1284.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162009862
Molecular FormulaC94H97N3O
Molecular Weight1284.83 g/mol
Exact Mass1283.76
IUPAC Name4-[(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
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1.CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C47H48N2.C47H49NO/c1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)49(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-48)24-22-38;1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)48(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-49)24-22-38/h13-34H,3-12H2,1-2H3;13-35H,3-12H2,1-2H3/b2*18-17+,20-19+
InChIKeyYTIDJDKVERSHGU-CWTPAUSGSA-N
XLogP26.42
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001284.83
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
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
3-(3,6-dihexylcarbazol-9-yl)benzenesulfinic acid
CID 174702518
ethane;4-pentylbenzaldehyde
CID 143882863
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
2,8-bis[(E)-2-(4-hexylphenyl)ethenyl]chrysene-6,12-dicarbonitrile
CID 88901550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1.CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is YTIDJDKVERSHGU-CWTPAUSGSA-N. The full InChI is InChI=1S/C47H48N2.C47H49NO/c1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)49(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-48)24-22-38;1-3-5-7-9-11-40-27-31-46-44(33-40)45-34-41(12-10-8-6-4-2)28-32-47(45)48(46)43-29-25-39(26-30-43)20-19-37-15-13-36(14-16-37)17-18-38-21-23-42(35-49)24-22-38/h13-34H,3-12H2,1-2H3;13-35H,3-12H2,1-2H3/b2*18-17+,20-19+.
What are the key properties of 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?
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 has a molecular weight of 1284.83 g/mol, XLogP of 26.42, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162009862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).