4-(6-nonylnaphthalen-2-yl)benzonitrile

C26H29N — CID 631985

IUPAC4-(6-nonylnaphthalen-2-yl)benzonitrile
SMILESCCCCCCCCCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C26H29N/c1-2-3-4-5-6-7-8-9-21-10-15-26-19-25(17-16-24(26)18-21)23-13-11-22(20-27)12-14-23/h10-19H,2-9H2,1H3
InChIKeyKMTXGHQVPRFPPB-UHFFFAOYSA-N
MW355.53 g/mol
LogP7.67
Rot. Bonds9

About 4-(6-nonylnaphthalen-2-yl)benzonitrile

4-(6-nonylnaphthalen-2-yl)benzonitrile (PubChem CID 631985) has the molecular formula C26H29N and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(6-nonylnaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-nonylnaphthalen-2-yl)benzonitrile
PubChem CID631985
Molecular FormulaC26H29N
Molecular Weight355.53 g/mol
Exact Mass355.23
IUPAC Name4-(6-nonylnaphthalen-2-yl)benzonitrile
SMILESCCCCCCCCCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C26H29N/c1-2-3-4-5-6-7-8-9-21-10-15-26-19-25(17-16-24(26)18-21)23-13-11-22(20-27)12-14-23/h10-19H,2-9H2,1H3
InChIKeyKMTXGHQVPRFPPB-UHFFFAOYSA-N
XLogP7.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 57.67
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

4-heptylbenzonitrile
CID 575863
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
N,N-dimethyl-3-[4-(6-pentylnaphthalen-2-yl)phenyl]propan-1-amine
CID 145234947
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450

Frequently Asked Questions

What is the IUPAC name of 4-(6-nonylnaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(6-nonylnaphthalen-2-yl)benzonitrile (CID 631985) is 4-(6-nonylnaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-nonylnaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-nonylnaphthalen-2-yl)benzonitrile is CCCCCCCCCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of 4-(6-nonylnaphthalen-2-yl)benzonitrile?
The InChIKey is KMTXGHQVPRFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N/c1-2-3-4-5-6-7-8-9-21-10-15-26-19-25(17-16-24(26)18-21)23-13-11-22(20-27)12-14-23/h10-19H,2-9H2,1H3.
What are the key properties of 4-(6-nonylnaphthalen-2-yl)benzonitrile?
4-(6-nonylnaphthalen-2-yl)benzonitrile has a molecular weight of 355.53 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nonylnaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 631985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).