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

C29H34 — CID 174994517

IUPAC1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=C(C)C1
InChIInChI=1S/C29H34/c1-4-6-10-20-29(21-18-26-16-14-25(11-5-2)15-17-26)22-19-28(24(3)23-29)27-12-8-7-9-13-27/h7-9,12-17,19,22H,4-6,10-11,20,23H2,1-3H3
InChIKeyDUEKUXKIBKXAJO-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.99
Rot. Bonds7

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

1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (PubChem CID 174994517) has the molecular formula C29H34 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
PubChem CID174994517
Molecular FormulaC29H34
Molecular Weight382.59 g/mol
Exact Mass382.27
IUPAC Name1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
SMILESCCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=C(C)C1
InChIInChI=1S/C29H34/c1-4-6-10-20-29(21-18-26-16-14-25(11-5-2)15-17-26)22-19-28(24(3)23-29)27-12-8-7-9-13-27/h7-9,12-17,19,22H,4-6,10-11,20,23H2,1-3H3
InChIKeyDUEKUXKIBKXAJO-UHFFFAOYSA-N
XLogP7.99
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 ≤ 57.99
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-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994516
6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 175334919
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-methyl-4-phenylbenzene;1-phenyl-4-propylbenzene
CID 143481088
5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene
CID 175162806
1-pentadecyl-4-phenylbenzene
CID 57166115
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-butyl-4-phenylbenzene;ethane
CID 143743409

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene (CID 174994517) is 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is CCCCCC1(C#Cc2ccc(CCC)cc2)C=CC(c2ccccc2)=C(C)C1.
What is the InChIKey of 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
The InChIKey is DUEKUXKIBKXAJO-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(24(3)23-29)27-12-8-7-9-13-27/h7-9,12-17,19,22H,4-6,10-11,20,23H2,1-3H3.
What are the key properties of 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene?
1-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 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene is sourced from PubChem (CID 174994517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).