3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine

C42H31N — CID 58924986

IUPAC3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3ccc4c(-c5cccnc5)cc(-c5ccc(C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H31N/c1-26-6-12-29(13-7-26)37-23-38(30-14-8-27(2)9-15-30)34-20-21-36-40(32-5-4-22-43-25-32)24-39(31-16-10-28(3)11-17-31)35-19-18-33(37)41(34)42(35)36/h4-25H,1-3H3
InChIKeyOKJLSFLJAGHUNS-UHFFFAOYSA-N
MW549.72 g/mol
LogP11.57
Rot. Bonds4

About 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine

3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine (PubChem CID 58924986) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine.

Molecular Properties

Compound Name3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine
PubChem CID58924986
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC Name3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3ccc4c(-c5cccnc5)cc(-c5ccc(C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H31N/c1-26-6-12-29(13-7-26)37-23-38(30-14-8-27(2)9-15-30)34-20-21-36-40(32-5-4-22-43-25-32)24-39(31-16-10-28(3)11-17-31)35-19-18-33(37)41(34)42(35)36/h4-25H,1-3H3
InChIKeyOKJLSFLJAGHUNS-UHFFFAOYSA-N
XLogP11.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine?
The IUPAC name of 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine (CID 58924986) is 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine.
What is the SMILES notation for 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine?
The canonical SMILES for 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine is Cc1ccc(-c2cc(-c3ccc(C)cc3)c3ccc4c(-c5cccnc5)cc(-c5ccc(C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine?
The InChIKey is OKJLSFLJAGHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N/c1-26-6-12-29(13-7-26)37-23-38(30-14-8-27(2)9-15-30)34-20-21-36-40(32-5-4-22-43-25-32)24-39(31-16-10-28(3)11-17-31)35-19-18-33(37)41(34)42(35)36/h4-25H,1-3H3.
What are the key properties of 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine?
3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine has a molecular weight of 549.72 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6,8-tris(4-methylphenyl)pyren-1-yl]pyridine is sourced from PubChem (CID 58924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).