1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C34H42 — CID 139747889

IUPAC1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCC#CCCC1CCC(c2ccccc2C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C34H42/c1-3-5-6-10-28-17-25-33(26-18-28)34-12-8-7-11-32(34)24-19-29-15-22-31(23-16-29)30-20-13-27(9-4-2)14-21-30/h7-8,11-12,15-16,22-23,27-28,30,33H,4,6,9-10,13-14,17-18,20-21,25-26H2,1-2H3
InChIKeyWUZACCMQGPJVPE-UHFFFAOYSA-N
MW450.71 g/mol
LogP9.24
Rot. Bonds6

About 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 139747889) has the molecular formula C34H42 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID139747889
Molecular FormulaC34H42
Molecular Weight450.71 g/mol
Exact Mass450.33
IUPAC Name1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCC#CCCC1CCC(c2ccccc2C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C34H42/c1-3-5-6-10-28-17-25-33(26-18-28)34-12-8-7-11-32(34)24-19-29-15-22-31(23-16-29)30-20-13-27(9-4-2)14-21-30/h7-8,11-12,15-16,22-23,27-28,30,33H,4,6,9-10,13-14,17-18,20-21,25-26H2,1-2H3
InChIKeyWUZACCMQGPJVPE-UHFFFAOYSA-N
XLogP9.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pent-1-enyl]-4-[2-[2-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 22922851
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
(4-propylcyclohexyl)benzene
CID 155887669
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene
CID 142640420
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
CID 22123959
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761

Frequently Asked Questions

What is the IUPAC name of 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 139747889) is 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CC#CCCC1CCC(c2ccccc2C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is WUZACCMQGPJVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42/c1-3-5-6-10-28-17-25-33(26-18-28)34-12-8-7-11-32(34)24-19-29-15-22-31(23-16-29)30-20-13-27(9-4-2)14-21-30/h7-8,11-12,15-16,22-23,27-28,30,33H,4,6,9-10,13-14,17-18,20-21,25-26H2,1-2H3.
What are the key properties of 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 450.71 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pent-3-ynylcyclohexyl)-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139747889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).