6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene

C29H34 — CID 174994516

IUPAC6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=CC1C
InChIInChI=1S/C29H34/c1-4-6-10-20-29(21-18-26-16-14-25(11-5-2)15-17-26)22-19-28(23-24(29)3)27-12-8-7-9-13-27/h7-9,12-17,19,22-24H,4-6,10-11,20H2,1-3H3
InChIKeyOABUVXZRCPAPOR-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.85
Rot. Bonds7

About 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene

6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (PubChem CID 174994516) has the molecular formula C29H34 and a molecular weight of 382.59 g/mol. Its IUPAC name is 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
PubChem CID174994516
Molecular FormulaC29H34
Molecular Weight382.59 g/mol
Exact Mass382.27
IUPAC Name6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=CC1C
InChIInChI=1S/C29H34/c1-4-6-10-20-29(21-18-26-16-14-25(11-5-2)15-17-26)22-19-28(23-24(29)3)27-12-8-7-9-13-27/h7-9,12-17,19,22-24H,4-6,10-11,20H2,1-3H3
InChIKeyOABUVXZRCPAPOR-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.85
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

6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 175334919
5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene
CID 175162806
1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994517
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 142651210
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
CID 54128812
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The IUPAC name of 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (CID 174994516) is 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is CCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=CC1C.
What is the InChIKey of 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The InChIKey is OABUVXZRCPAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34/c1-4-6-10-20-29(21-18-26-16-14-25(11-5-2)15-17-26)22-19-28(23-24(29)3)27-12-8-7-9-13-27/h7-9,12-17,19,22-24H,4-6,10-11,20H2,1-3H3.
What are the key properties of 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene has a molecular weight of 382.59 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is sourced from PubChem (CID 174994516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).