2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene

C34H36 — CID 123401567

IUPAC2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(C3CC3)c2)cc1
InChIInChI=1S/C34H36/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-23-32(34(26-31)33-24-25-33)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23,26,33H,3-9,24-25H2,1-2H3
InChIKeyDOGPAOBXWOLQBQ-UHFFFAOYSA-N
MW444.66 g/mol
LogP8.44
Rot. Bonds8

About 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene

2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 123401567) has the molecular formula C34H36 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID123401567
Molecular FormulaC34H36
Molecular Weight444.66 g/mol
Exact Mass444.28
IUPAC Name2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(C3CC3)c2)cc1
InChIInChI=1S/C34H36/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-23-32(34(26-31)33-24-25-33)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23,26,33H,3-9,24-25H2,1-2H3
InChIKeyDOGPAOBXWOLQBQ-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
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-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene (CID 123401567) is 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene is CCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)c(C3CC3)c2)cc1.
What is the InChIKey of 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is DOGPAOBXWOLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-23-32(34(26-31)33-24-25-33)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23,26,33H,3-9,24-25H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene?
2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 444.66 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[2-(4-hexylphenyl)ethynyl]-1-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 123401567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).