4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile

C37H38N2 — CID 155259448

IUPAC4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile
SMILESCc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2C)ccc1C#N
InChIInChI=1S/C37H38N2/c1-28-25-35(21-22-36(28)27-39)37-23-16-31(24-29(37)2)11-9-7-5-3-4-6-8-10-30-12-17-33(18-13-30)34-19-14-32(26-38)15-20-34/h12-25H,3-11H2,1-2H3
InChIKeyIYXHSUUWFTUGQH-UHFFFAOYSA-N
MW510.73 g/mol
LogP9.90
Rot. Bonds12

About 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile

4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile (PubChem CID 155259448) has the molecular formula C37H38N2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile
PubChem CID155259448
Molecular FormulaC37H38N2
Molecular Weight510.73 g/mol
Exact Mass510.30
IUPAC Name4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile
SMILESCc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2C)ccc1C#N
InChIInChI=1S/C37H38N2/c1-28-25-35(21-22-36(28)27-39)37-23-16-31(24-29(37)2)11-9-7-5-3-4-6-8-10-30-12-17-33(18-13-30)34-19-14-32(26-38)15-20-34/h12-25H,3-11H2,1-2H3
InChIKeyIYXHSUUWFTUGQH-UHFFFAOYSA-N
XLogP9.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
1-(4-fluorophenyl)-4-[9-[4-(4-fluorophenyl)phenyl]nonyl]-2-methylbenzene
CID 155259476
4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile
CID 144581643
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-(4-bromo-2-methylphenyl)-2-methylbenzonitrile
CID 151004170
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-heptylbenzonitrile
CID 575863
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
CID 139630757
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile?
The IUPAC name of 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile (CID 155259448) is 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile is Cc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2C)ccc1C#N.
What is the InChIKey of 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile?
The InChIKey is IYXHSUUWFTUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2/c1-28-25-35(21-22-36(28)27-39)37-23-16-31(24-29(37)2)11-9-7-5-3-4-6-8-10-30-12-17-33(18-13-30)34-19-14-32(26-38)15-20-34/h12-25H,3-11H2,1-2H3.
What are the key properties of 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile?
4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile has a molecular weight of 510.73 g/mol, XLogP of 9.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile is sourced from PubChem (CID 155259448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).