4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine

C44H31N3 — CID 176795380

About 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine (PubChem CID 176795380) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
• PubChem CID: 176795380
• Molecular Formula: C44H31N3
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.25
• IUPAC Name: 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
• InChI: InChI=1S/C44H31N3/c1-44(2)38-18-10-17-36(42(38)37-25-30-13-6-7-14-31(30)26-39(37)44)34-19-20-35(33-16-9-8-15-32(33)34)41-27-40(28-21-23-45-24-22-28)46-43(47-41)29-11-4-3-5-12-29/h3-27H,1-2H3
• InChIKey: ZZBVXGIVORUZON-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine?

The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine (CID 176795380) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine.

What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine?

The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.

What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine?

The InChIKey is ZZBVXGIVORUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)38-18-10-17-36(42(38)37-25-30-13-6-7-14-31(30)26-39(37)44)34-19-20-35(33-16-9-8-15-32(33)34)41-27-40(28-21-23-45-24-22-28)46-43(47-41)29-11-4-3-5-12-29/h3-27H,1-2H3.

What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine?

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine is sourced from PubChem (CID 176795380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).