2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine

C37H29N — CID 58028994

IUPAC2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccn4)c4ccc(c1)c2c34
InChIInChI=1S/C37H29N/c1-37(2,3)29-21-27-16-18-30-32(26-14-12-25(13-15-26)24-9-5-4-6-10-24)23-33(34-11-7-8-20-38-34)31-19-17-28(22-29)35(27)36(30)31/h4-23H,1-3H3
InChIKeyWLZZVAPFYQGDRM-UHFFFAOYSA-N
MW487.65 g/mol
LogP10.28
Rot. Bonds3

About 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine

2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine (PubChem CID 58028994) has the molecular formula C37H29N and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine.

Molecular Properties

Compound Name2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
PubChem CID58028994
Molecular FormulaC37H29N
Molecular Weight487.65 g/mol
Exact Mass487.23
IUPAC Name2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccn4)c4ccc(c1)c2c34
InChIInChI=1S/C37H29N/c1-37(2,3)29-21-27-16-18-30-32(26-14-12-25(13-15-26)24-9-5-4-6-10-24)23-33(34-11-7-8-20-38-34)31-19-17-28(22-29)35(27)36(30)31/h4-23H,1-3H3
InChIKeyWLZZVAPFYQGDRM-UHFFFAOYSA-N
XLogP10.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 510.28
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 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine?
The IUPAC name of 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine (CID 58028994) is 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine.
What is the SMILES notation for 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine?
The canonical SMILES for 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccn4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine?
The InChIKey is WLZZVAPFYQGDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N/c1-37(2,3)29-21-27-16-18-30-32(26-14-12-25(13-15-26)24-9-5-4-6-10-24)23-33(34-11-7-8-20-38-34)31-19-17-28(22-29)35(27)36(30)31/h4-23H,1-3H3.
What are the key properties of 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine?
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine has a molecular weight of 487.65 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine is sourced from PubChem (CID 58028994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).