4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

C48H35N3 — CID 130465640

About 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130465640) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130465640
• Molecular Formula: C48H35N3
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.28
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)cc3)c21
• InChI: InChI=1S/C48H35N3/c1-48(2)43-16-7-6-13-41(43)42-15-8-14-40(46(42)48)35-21-25-37(26-22-35)45-30-44(36-23-17-33(18-24-36)32-10-4-3-5-11-32)50-47(51-45)38-27-19-34(20-28-38)39-12-9-29-49-31-39/h3-31H,1-2H3
• InChIKey: NGDJZRZLEOASGL-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130465640) is 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)cc3)c21.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is NGDJZRZLEOASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-48(2)43-16-7-6-13-41(43)42-15-8-14-40(46(42)48)35-21-25-37(26-22-35)45-30-44(36-23-17-33(18-24-36)32-10-4-3-5-11-32)50-47(51-45)38-27-19-34(20-28-38)39-12-9-29-49-31-39/h3-31H,1-2H3.

What are the key properties of 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?

4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 653.83 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130465640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).