5-(7,7-diphenylheptyl)-2-pentylbenzonitrile

C31H37N — CID 57151208

IUPAC5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
SMILESCCCCCc1ccc(CCCCCCC(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C31H37N/c1-2-3-8-16-27-23-22-26(24-30(27)25-32)15-9-4-5-14-21-31(28-17-10-6-11-18-28)29-19-12-7-13-20-29/h6-7,10-13,17-20,22-24,31H,2-5,8-9,14-16,21H2,1H3
InChIKeyMJUYISWZQLYECR-UHFFFAOYSA-N
MW423.64 g/mol
LogP8.62
Rot. Bonds13

About 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile

5-(7,7-diphenylheptyl)-2-pentylbenzonitrile (PubChem CID 57151208) has the molecular formula C31H37N and a molecular weight of 423.64 g/mol. Its IUPAC name is 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile.

Molecular Properties

Compound Name5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
PubChem CID57151208
Molecular FormulaC31H37N
Molecular Weight423.64 g/mol
Exact Mass423.29
IUPAC Name5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
SMILESCCCCCc1ccc(CCCCCCC(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C31H37N/c1-2-3-8-16-27-23-22-26(24-30(27)25-32)15-9-4-5-14-21-31(28-17-10-6-11-18-28)29-19-12-7-13-20-29/h6-7,10-13,17-20,22-24,31H,2-5,8-9,14-16,21H2,1H3
InChIKeyMJUYISWZQLYECR-UHFFFAOYSA-N
XLogP8.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 58.62
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

1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-pentyl-2-phenylbenzonitrile
CID 156772995
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
2,5-dipropylbenzonitrile
CID 21491971
2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
5-decyl-2-hydroxybenzonitrile
CID 21246706
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
1-(5-methyl-1-phenylhexyl)-4-pentylbenzene
CID 123286485
2-cyano-4-hexylbenzoic acid
CID 19979097
5-hydroxy-2-pentylbenzonitrile
CID 20571558
2-pentyl-4-phenylbenzonitrile
CID 102014147
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile?
The IUPAC name of 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile (CID 57151208) is 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile.
What is the SMILES notation for 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile?
The canonical SMILES for 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile is CCCCCc1ccc(CCCCCCC(c2ccccc2)c2ccccc2)cc1C#N.
What is the InChIKey of 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile?
The InChIKey is MJUYISWZQLYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N/c1-2-3-8-16-27-23-22-26(24-30(27)25-32)15-9-4-5-14-21-31(28-17-10-6-11-18-28)29-19-12-7-13-20-29/h6-7,10-13,17-20,22-24,31H,2-5,8-9,14-16,21H2,1H3.
What are the key properties of 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile?
5-(7,7-diphenylheptyl)-2-pentylbenzonitrile has a molecular weight of 423.64 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-diphenylheptyl)-2-pentylbenzonitrile is sourced from PubChem (CID 57151208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).