4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile

C24H25N — CID 174430429

IUPAC4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile
SMILESCCCCCC(Cc1ccc2ccccc2c1)c1ccc(C#N)cc1
InChIInChI=1S/C24H25N/c1-2-3-4-8-24(22-13-10-19(18-25)11-14-22)17-20-12-15-21-7-5-6-9-23(21)16-20/h5-7,9-16,24H,2-4,8,17H2,1H3
InChIKeyBIFJMPGTVROJOA-UHFFFAOYSA-N
MW327.47 g/mol
LogP6.62
Rot. Bonds7

About 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile

4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile (PubChem CID 174430429) has the molecular formula C24H25N and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile
PubChem CID174430429
Molecular FormulaC24H25N
Molecular Weight327.47 g/mol
Exact Mass327.20
IUPAC Name4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile
SMILESCCCCCC(Cc1ccc2ccccc2c1)c1ccc(C#N)cc1
InChIInChI=1S/C24H25N/c1-2-3-4-8-24(22-13-10-19(18-25)11-14-22)17-20-12-15-21-7-5-6-9-23(21)16-20/h5-7,9-16,24H,2-4,8,17H2,1H3
InChIKeyBIFJMPGTVROJOA-UHFFFAOYSA-N
XLogP6.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylheptyl)naphthalene
CID 174423017
2-[2-[4-(4-chlorophenyl)phenyl]heptyl]naphthalene
CID 174443793
2-[2-[4-(difluoromethoxy)phenyl]heptyl]naphthalene
CID 174412799
4-dodecan-6-ylbenzonitrile
CID 143747223
2-octan-3-ylnaphthalene
CID 14029920
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
N-ethyl-1-naphthalen-2-ylheptan-2-amine
CID 63527367
1-phenyltridecan-2-ylbenzene
CID 22919631
4-(1-hydroxynonyl)benzonitrile
CID 115480852
N-methyl-1-naphthalen-2-ylhexan-1-amine
CID 63416228
ethane;2-hexylnaphthalene
CID 142191207
3-(4-hexoxyphenyl)-2-naphthalen-2-ylpropan-1-amine
CID 19885262

Frequently Asked Questions

What is the IUPAC name of 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile?
The IUPAC name of 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile (CID 174430429) is 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile?
The canonical SMILES for 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile is CCCCCC(Cc1ccc2ccccc2c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile?
The InChIKey is BIFJMPGTVROJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N/c1-2-3-4-8-24(22-13-10-19(18-25)11-14-22)17-20-12-15-21-7-5-6-9-23(21)16-20/h5-7,9-16,24H,2-4,8,17H2,1H3.
What are the key properties of 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile?
4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile has a molecular weight of 327.47 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-naphthalen-2-ylheptan-2-yl)benzonitrile is sourced from PubChem (CID 174430429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).