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

C50H35N3 — CID 176793383

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

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine (PubChem CID 176793383) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
• PubChem CID: 176793383
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cccnc6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C50H35N3/c1-50(2)44-23-11-22-42(48(44)43-28-34-15-6-7-16-35(34)29-45(43)50)47-30-46(52-49(53-47)32-13-4-3-5-14-32)41-25-24-38(39-20-8-9-21-40(39)41)36-18-10-17-33(27-36)37-19-12-26-51-31-37/h3-31H,1-2H3
• InChIKey: RWMNHXDWLOLNAF-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.82
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-3-ylphenyl)naphthalen-1-yl]pyrimidine?

The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine (CID 176793383) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine.

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

The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6cccnc6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21.

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

The InChIKey is RWMNHXDWLOLNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)44-23-11-22-42(48(44)43-28-34-15-6-7-16-35(34)29-45(43)50)47-30-46(52-49(53-47)32-13-4-3-5-14-32)41-25-24-38(39-20-8-9-21-40(39)41)36-18-10-17-33(27-36)37-19-12-26-51-31-37/h3-31H,1-2H3.

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

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine has a molecular weight of 677.85 g/mol, XLogP of 12.82, 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-3-ylphenyl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 176793383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).