4,9-dimethyl-2,11-bis(4-methylphenyl)perylene

C36H28 — CID 123251598

IUPAC4,9-dimethyl-2,11-bis(4-methylphenyl)perylene
SMILESCc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(C)cc7)cc(c(c2)c34)c65)cc1
InChIInChI=1S/C36H28/c1-21-5-11-25(12-6-21)27-17-31-23(3)9-15-29-30-16-10-24(4)32-18-28(26-13-7-22(2)8-14-26)20-34(36(30)32)33(19-27)35(29)31/h5-20H,1-4H3
InChIKeyUVAGNBATMXNQEW-UHFFFAOYSA-N
MW460.62 g/mol
LogP10.30
Rot. Bonds2

About 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene

4,9-dimethyl-2,11-bis(4-methylphenyl)perylene (PubChem CID 123251598) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene.

Molecular Properties

Compound Name4,9-dimethyl-2,11-bis(4-methylphenyl)perylene
PubChem CID123251598
Molecular FormulaC36H28
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name4,9-dimethyl-2,11-bis(4-methylphenyl)perylene
SMILESCc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(C)cc7)cc(c(c2)c34)c65)cc1
InChIInChI=1S/C36H28/c1-21-5-11-25(12-6-21)27-17-31-23(3)9-15-29-30-16-10-24(4)32-18-28(26-13-7-22(2)8-14-26)20-34(36(30)32)33(19-27)35(29)31/h5-20H,1-4H3
InChIKeyUVAGNBATMXNQEW-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene?
The IUPAC name of 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene (CID 123251598) is 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene.
What is the SMILES notation for 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene?
The canonical SMILES for 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene is Cc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(C)cc7)cc(c(c2)c34)c65)cc1.
What is the InChIKey of 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene?
The InChIKey is UVAGNBATMXNQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-21-5-11-25(12-6-21)27-17-31-23(3)9-15-29-30-16-10-24(4)32-18-28(26-13-7-22(2)8-14-26)20-34(36(30)32)33(19-27)35(29)31/h5-20H,1-4H3.
What are the key properties of 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene?
4,9-dimethyl-2,11-bis(4-methylphenyl)perylene has a molecular weight of 460.62 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-2,11-bis(4-methylphenyl)perylene is sourced from PubChem (CID 123251598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).