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

C27H30 — CID 175334919

IUPAC6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCc1ccc(C#CC2(CCC)C=CC(c3ccccc3)=CC2C)cc1
InChIInChI=1S/C27H30/c1-4-9-23-12-14-24(15-13-23)16-19-27(18-5-2)20-17-26(21-22(27)3)25-10-7-6-8-11-25/h6-8,10-15,17,20-22H,4-5,9,18H2,1-3H3
InChIKeyWHGMDSFWIOYVRK-UHFFFAOYSA-N
MW354.54 g/mol
LogP7.07
Rot. Bonds5

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

6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (PubChem CID 175334919) has the molecular formula C27H30 and a molecular weight of 354.54 g/mol. Its IUPAC name is 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
PubChem CID175334919
Molecular FormulaC27H30
Molecular Weight354.54 g/mol
Exact Mass354.23
IUPAC Name6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCc1ccc(C#CC2(CCC)C=CC(c3ccccc3)=CC2C)cc1
InChIInChI=1S/C27H30/c1-4-9-23-12-14-24(15-13-23)16-19-27(18-5-2)20-17-26(21-22(27)3)25-10-7-6-8-11-25/h6-8,10-15,17,20-22H,4-5,9,18H2,1-3H3
InChIKeyWHGMDSFWIOYVRK-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 57.07
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

6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994516
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-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
propylbenzene tetraiodide
CID 23321652
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1-methyl-4-phenylbenzene;1-phenyl-4-propylbenzene
CID 143481088
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
5,6-difluoro-5-[(E)-hept-1-enyl]-2-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 142651210
CID 175306290
CID 175306290
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The IUPAC name of 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (CID 175334919) is 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is CCCc1ccc(C#CC2(CCC)C=CC(c3ccccc3)=CC2C)cc1.
What is the InChIKey of 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The InChIKey is WHGMDSFWIOYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30/c1-4-9-23-12-14-24(15-13-23)16-19-27(18-5-2)20-17-26(21-22(27)3)25-10-7-6-8-11-25/h6-8,10-15,17,20-22H,4-5,9,18H2,1-3H3.
What are the key properties of 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene has a molecular weight of 354.54 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is sourced from PubChem (CID 175334919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).