2,9-bis[2-(4-methylphenyl)ethynyl]pentacene

C40H26 — CID 59146857

IUPAC2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
SMILESCc1ccc(C#Cc2ccc3cc4cc5cc6cc(C#Cc7ccc(C)cc7)ccc6cc5cc4cc3c2)cc1
InChIInChI=1S/C40H26/c1-27-3-7-29(8-4-27)11-13-31-15-17-33-21-37-26-40-24-36-20-32(14-12-30-9-5-28(2)6-10-30)16-18-34(36)22-38(40)25-39(37)23-35(33)19-31/h3-10,15-26H,1-2H3
InChIKeySZQHIHFZEBKSFR-UHFFFAOYSA-N
MW506.65 g/mol
LogP9.72
Rot. Bonds

About 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene

2,9-bis[2-(4-methylphenyl)ethynyl]pentacene (PubChem CID 59146857) has the molecular formula C40H26 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene.

Molecular Properties

Compound Name2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
PubChem CID59146857
Molecular FormulaC40H26
Molecular Weight506.65 g/mol
Exact Mass506.20
IUPAC Name2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
SMILESCc1ccc(C#Cc2ccc3cc4cc5cc6cc(C#Cc7ccc(C)cc7)ccc6cc5cc4cc3c2)cc1
InChIInChI=1S/C40H26/c1-27-3-7-29(8-4-27)11-13-31-15-17-33-21-37-26-40-24-36-20-32(14-12-30-9-5-28(2)6-10-30)16-18-34(36)22-38(40)25-39(37)23-35(33)19-31/h3-10,15-26H,1-2H3
InChIKeySZQHIHFZEBKSFR-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
2-methyl-7-[2-(7-methylnaphthalen-2-yl)ethynyl]naphthalene
CID 71486445
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
2-(2-phenylethynyl)anthracene
CID 143875510
2-methyl-9-penta-1,3-diynylpentacene
CID 159897297
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
7-[2-(4-methylphenyl)ethynyl]isoquinoline
CID 11550503
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 100942044
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene?
The IUPAC name of 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene (CID 59146857) is 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene.
What is the SMILES notation for 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene?
The canonical SMILES for 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene is Cc1ccc(C#Cc2ccc3cc4cc5cc6cc(C#Cc7ccc(C)cc7)ccc6cc5cc4cc3c2)cc1.
What is the InChIKey of 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene?
The InChIKey is SZQHIHFZEBKSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26/c1-27-3-7-29(8-4-27)11-13-31-15-17-33-21-37-26-40-24-36-20-32(14-12-30-9-5-28(2)6-10-30)16-18-34(36)22-38(40)25-39(37)23-35(33)19-31/h3-10,15-26H,1-2H3.
What are the key properties of 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene?
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene has a molecular weight of 506.65 g/mol, XLogP of 9.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[2-(4-methylphenyl)ethynyl]pentacene is sourced from PubChem (CID 59146857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).