2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine

C55H35N3 — CID 118313938

About 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine

2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 118313938) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 118313938
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C55H35N3/c1-2-16-37(17-3-1)53-34-54(48-28-11-6-23-42(48)40-21-14-30-56-35-40)58-55(57-53)39-20-12-19-38(31-39)49-32-51-47-27-10-9-26-46(47)50(33-52(51)45-25-8-7-24-44(45)49)43-29-13-18-36-15-4-5-22-41(36)43/h1-35H
• InChIKey: UCEBXJAKVYTAPH-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 118313938) is 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is UCEBXJAKVYTAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-2-16-37(17-3-1)53-34-54(48-28-11-6-23-42(48)40-21-14-30-56-35-40)58-55(57-53)39-20-12-19-38(31-39)49-32-51-47-27-10-9-26-46(47)50(33-52(51)45-25-8-7-24-44(45)49)43-29-13-18-36-15-4-5-22-41(36)43/h1-35H.

What are the key properties of 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 118313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).