1-(2,4,6-tritert-butylphenyl)pentacene

C40H42 — CID 141153745

IUPAC1-(2,4,6-tritert-butylphenyl)pentacene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc3cc4cc5cc6ccccc6cc5cc4cc23)c(C(C)(C)C)c1
InChIInChI=1S/C40H42/c1-38(2,3)32-23-35(39(4,5)6)37(36(24-32)40(7,8)9)33-16-12-15-27-19-30-20-28-17-25-13-10-11-14-26(25)18-29(28)21-31(30)22-34(27)33/h10-24H,1-9H3
InChIKeyVKMFKSWNZBLHHH-UHFFFAOYSA-N
MW522.78 g/mol
LogP11.86
Rot. Bonds1

About 1-(2,4,6-tritert-butylphenyl)pentacene

1-(2,4,6-tritert-butylphenyl)pentacene (PubChem CID 141153745) has the molecular formula C40H42 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-(2,4,6-tritert-butylphenyl)pentacene.

Molecular Properties

Compound Name1-(2,4,6-tritert-butylphenyl)pentacene
PubChem CID141153745
Molecular FormulaC40H42
Molecular Weight522.78 g/mol
Exact Mass522.33
IUPAC Name1-(2,4,6-tritert-butylphenyl)pentacene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc3cc4cc5cc6ccccc6cc5cc4cc23)c(C(C)(C)C)c1
InChIInChI=1S/C40H42/c1-38(2,3)32-23-35(39(4,5)6)37(36(24-32)40(7,8)9)33-16-12-15-27-19-30-20-28-17-25-13-10-11-14-26(25)18-29(28)21-31(30)22-34(27)33/h10-24H,1-9H3
InChIKeyVKMFKSWNZBLHHH-UHFFFAOYSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tetracen-5-yltetracene
CID 91610936
1-(2,6-dimethylphenyl)pentacene
CID 163989342
9,10-di(anthracen-1-yl)anthracene
CID 58645093
[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
CID 101225089
1-anthracen-1-ylanthracene-2,3-diol
CID 140777781
bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane
CID 87306706
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
1-anthracen-1-yl-1-phenylethanol
CID 2793943
2,3-ditert-butylnaphthalene
CID 14173307
2-tert-butyl-1-(4-phenylphenyl)anthracene
CID 154099301
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
1-(2-phenylphenyl)anthracene
CID 21435778

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-tritert-butylphenyl)pentacene?
The IUPAC name of 1-(2,4,6-tritert-butylphenyl)pentacene (CID 141153745) is 1-(2,4,6-tritert-butylphenyl)pentacene.
What is the SMILES notation for 1-(2,4,6-tritert-butylphenyl)pentacene?
The canonical SMILES for 1-(2,4,6-tritert-butylphenyl)pentacene is CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc3cc4cc5cc6ccccc6cc5cc4cc23)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2,4,6-tritert-butylphenyl)pentacene?
The InChIKey is VKMFKSWNZBLHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42/c1-38(2,3)32-23-35(39(4,5)6)37(36(24-32)40(7,8)9)33-16-12-15-27-19-30-20-28-17-25-13-10-11-14-26(25)18-29(28)21-31(30)22-34(27)33/h10-24H,1-9H3.
What are the key properties of 1-(2,4,6-tritert-butylphenyl)pentacene?
1-(2,4,6-tritert-butylphenyl)pentacene has a molecular weight of 522.78 g/mol, XLogP of 11.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-tritert-butylphenyl)pentacene is sourced from PubChem (CID 141153745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).