4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

C52H35N3 — CID 137452128

About 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 137452128) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
• PubChem CID: 137452128
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(-c6ccncc6)ccc4-5)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C52H35N3/c1-5-14-36(15-6-1)39-18-13-19-41(32-39)49-35-50(55-51(54-49)38-16-7-2-8-17-38)42-25-27-46-45-26-24-40(37-28-30-53-31-29-37)33-47(45)52(48(46)34-42,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35H
• InChIKey: HSFKCEDMRKJAOJ-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The IUPAC name of 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 137452128) is 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The canonical SMILES for 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(-c6ccncc6)ccc4-5)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The InChIKey is HSFKCEDMRKJAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-5-14-36(15-6-1)39-18-13-19-41(32-39)49-35-50(55-51(54-49)38-16-7-2-8-17-38)42-25-27-46-45-26-24-40(37-28-30-53-31-29-37)33-47(45)52(48(46)34-42,43-20-9-3-10-21-43)44-22-11-4-12-23-44/h1-35H.

What are the key properties of 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 701.87 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-diphenyl-7-pyridin-4-ylfluoren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 137452128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).