4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile

C30H27N — CID 101015043

IUPAC4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(CC)c2)cc1
InChIInChI=1S/C30H27N/c1-3-5-6-7-24-8-10-25(11-9-24)12-15-27-19-21-30(29(4-2)22-27)20-18-26-13-16-28(23-31)17-14-26/h8-11,13-14,16-17,19,21-22H,3-7H2,1-2H3
InChIKeyMSTTYHNNKJZYRP-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.65
Rot. Bonds5

About 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile

4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 101015043) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID101015043
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(CC)c2)cc1
InChIInChI=1S/C30H27N/c1-3-5-6-7-24-8-10-25(11-9-24)12-15-27-19-21-30(29(4-2)22-27)20-18-26-13-16-28(23-31)17-14-26/h8-11,13-14,16-17,19,21-22H,3-7H2,1-2H3
InChIKeyMSTTYHNNKJZYRP-UHFFFAOYSA-N
XLogP6.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
4-heptylbenzonitrile
CID 575863
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 101015043) is 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(CC)c2)cc1.
What is the InChIKey of 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is MSTTYHNNKJZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-3-5-6-7-24-8-10-25(11-9-24)12-15-27-19-21-30(29(4-2)22-27)20-18-26-13-16-28(23-31)17-14-26/h8-11,13-14,16-17,19,21-22H,3-7H2,1-2H3.
What are the key properties of 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 401.55 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 101015043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).