4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C60H41N3 — CID 168779314

About 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168779314) has the molecular formula C60H41N3 and a molecular weight of 804.01 g/mol. Its IUPAC name is 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 168779314
• Molecular Formula: C60H41N3
• Molecular Weight: 804.01 g/mol
• Exact Mass: 803.33
• IUPAC Name: 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)c2-c2c1ccc1ccccc21
• InChI: InChI=1S/C60H41N3/c1-60(2)53-24-12-23-52(58(53)57-43-18-7-6-14-39(43)29-34-54(57)60)50-31-30-48(44-19-8-9-20-45(44)50)49-32-33-51(47-22-11-10-21-46(47)49)56-36-55(62-59(63-56)41-15-4-3-5-16-41)40-27-25-38(26-28-40)42-17-13-35-61-37-42/h3-37H,1-2H3
• InChIKey: KFTJBWVPRUVXLU-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.01
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168779314) is 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)c2-c2c1ccc1ccccc21.

What is the InChIKey of 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is KFTJBWVPRUVXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3/c1-60(2)53-24-12-23-52(58(53)57-43-18-7-6-14-39(43)29-34-54(57)60)50-31-30-48(44-19-8-9-20-45(44)50)49-32-33-51(47-22-11-10-21-46(47)49)56-36-55(62-59(63-56)41-15-4-3-5-16-41)40-27-25-38(26-28-40)42-17-13-35-61-37-42/h3-37H,1-2H3.

What are the key properties of 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 804.01 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168779314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).