4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine

C46H33N3 — CID 176794774

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine (PubChem CID 176794774) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine
• PubChem CID: 176794774
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccccn6)c5)cc4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C46H33N3/c1-46(2)39-19-11-18-37(44(39)38-27-34-14-6-7-15-35(34)28-40(38)46)43-29-42(48-45(49-43)32-12-4-3-5-13-32)31-23-21-30(22-24-31)33-16-10-17-36(26-33)41-20-8-9-25-47-41/h3-29H,1-2H3
• InChIKey: PHSRAGPPKKTLQU-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine (CID 176794774) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine.

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

The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccccn6)c5)cc4)nc(-c4ccccc4)n3)cccc21.

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

The InChIKey is PHSRAGPPKKTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-46(2)39-19-11-18-37(44(39)38-27-34-14-6-7-15-35(34)28-40(38)46)43-29-42(48-45(49-43)32-12-4-3-5-13-32)31-23-21-30(22-24-31)33-16-10-17-36(26-33)41-20-8-9-25-47-41/h3-29H,1-2H3.

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

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine has a molecular weight of 627.79 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 176794774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).