2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C56H39N3 — CID 168777222

About 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168777222) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 168777222
• Molecular Formula: C56H39N3
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.31
• IUPAC Name: 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccnc7)cc6)n5)c5ccccc45)c3)cc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C56H39N3/c1-56(2)50-29-26-41(33-49(50)54-45-18-7-6-12-37(45)25-30-51(54)56)40-15-10-16-42(32-40)44-27-28-48(47-20-9-8-19-46(44)47)55-58-52(38-13-4-3-5-14-38)34-53(59-55)39-23-21-36(22-24-39)43-17-11-31-57-35-43/h3-35H,1-2H3
• InChIKey: SVQVKYQIPDQUIY-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168777222) is 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccnc7)cc6)n5)c5ccccc45)c3)cc2-c2c1ccc1ccccc21.

What is the InChIKey of 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is SVQVKYQIPDQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(2)50-29-26-41(33-49(50)54-45-18-7-6-12-37(45)25-30-51(54)56)40-15-10-16-42(32-40)44-27-28-48(47-20-9-8-19-46(44)47)55-58-52(38-13-4-3-5-14-38)34-53(59-55)39-23-21-36(22-24-39)43-17-11-31-57-35-43/h3-35H,1-2H3.

What are the key properties of 2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 753.95 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-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168777222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).