5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole

C50H37N3 — CID 154982215

About 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole

5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole (PubChem CID 154982215) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole
• PubChem CID: 154982215
• Molecular Formula: C50H37N3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.30
• IUPAC Name: 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole
• SMILES: CCC1C(c2ccc(-n3c4cc(-c5ccccc5)ccc4c4cc5ccccc5cc43)c3ccccc23)=NC(c2ccccc2)=NC1c1ccccc1
• InChI: InChI=1S/C50H37N3/c1-2-39-48(34-18-8-4-9-19-34)51-50(35-20-10-5-11-21-35)52-49(39)43-28-29-45(41-25-15-14-24-40(41)43)53-46-32-38(33-16-6-3-7-17-33)26-27-42(46)44-30-36-22-12-13-23-37(36)31-47(44)53/h3-32,39,48H,2H2,1H3
• InChIKey: MZCOWVULIZJHNW-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 29.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole?

The IUPAC name of 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole (CID 154982215) is 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole.

What is the SMILES notation for 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole?

The canonical SMILES for 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole is CCC1C(c2ccc(-n3c4cc(-c5ccccc5)ccc4c4cc5ccccc5cc43)c3ccccc23)=NC(c2ccccc2)=NC1c1ccccc1.

What is the InChIKey of 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole?

The InChIKey is MZCOWVULIZJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3/c1-2-39-48(34-18-8-4-9-19-34)51-50(35-20-10-5-11-21-35)52-49(39)43-28-29-45(41-25-15-14-24-40(41)43)53-46-32-38(33-16-6-3-7-17-33)26-27-42(46)44-30-36-22-12-13-23-37(36)31-47(44)53/h3-32,39,48H,2H2,1H3.

What are the key properties of 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole?

5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole has a molecular weight of 679.87 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-ethyl-2,4-diphenyl-4,5-dihydropyrimidin-6-yl)naphthalen-1-yl]-3-phenylbenzo[b]carbazole is sourced from PubChem (CID 154982215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).