4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile

C47H48N2 — CID 70383381

IUPAC4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
SMILESCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.CCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C24H25N.C23H23N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-14-23(15-11-21)24-16-12-22(18-25)13-17-24;1-2-18-3-5-19(6-4-18)7-8-20-9-13-22(14-10-20)23-15-11-21(17-24)12-16-23/h10-17,19-20H,2-7H2,1H3;9-16,18-19H,2-6H2,1H3
InChIKeyHBHNZDHTIDCENZ-UHFFFAOYSA-N
MW640.92 g/mol
LogP11.98
Rot. Bonds5

About 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile

4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile (PubChem CID 70383381) has the molecular formula C47H48N2 and a molecular weight of 640.92 g/mol. Its IUPAC name is 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
PubChem CID70383381
Molecular FormulaC47H48N2
Molecular Weight640.92 g/mol
Exact Mass640.38
IUPAC Name4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
SMILESCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.CCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C24H25N.C23H23N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-14-23(15-11-21)24-16-12-22(18-25)13-17-24;1-2-18-3-5-19(6-4-18)7-8-20-9-13-22(14-10-20)23-15-11-21(17-24)12-16-23/h10-17,19-20H,2-7H2,1H3;9-16,18-19H,2-6H2,1H3
InChIKeyHBHNZDHTIDCENZ-UHFFFAOYSA-N
XLogP11.98
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile (CID 70383381) is 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile is CCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.CCCC1CCC(C#Cc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile?
The InChIKey is HBHNZDHTIDCENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N.C23H23N/c1-2-3-19-4-6-20(7-5-19)8-9-21-10-14-23(15-11-21)24-16-12-22(18-25)13-17-24;1-2-18-3-5-19(6-4-18)7-8-20-9-13-22(14-10-20)23-15-11-21(17-24)12-16-23/h10-17,19-20H,2-7H2,1H3;9-16,18-19H,2-6H2,1H3.
What are the key properties of 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile?
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile has a molecular weight of 640.92 g/mol, XLogP of 11.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile is sourced from PubChem (CID 70383381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).