9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole

C50H35N3 — CID 143136477

About 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole

9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole (PubChem CID 143136477) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole
• PubChem CID: 143136477
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole
• SMILES: C1=CCC2C(=C1)c1ccccc1N2c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)cc3)cc2)cc1
• InChI: InChI=1S/C50H35N3/c1-2-11-39(12-3-1)46-33-47(42-27-24-34-10-4-5-13-41(34)32-42)52-50(51-46)40-25-22-37(23-26-40)35-18-20-36(21-19-35)38-28-30-43(31-29-38)53-48-16-8-6-14-44(48)45-15-7-9-17-49(45)53/h1-16,18-33,49H,17H2
• InChIKey: FZYYIMRHXDWSAC-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole?

The IUPAC name of 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole (CID 143136477) is 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole.

What is the SMILES notation for 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole?

The canonical SMILES for 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole is C1=CCC2C(=C1)c1ccccc1N2c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)cc3)cc2)cc1.

What is the InChIKey of 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole?

The InChIKey is FZYYIMRHXDWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-2-11-39(12-3-1)46-33-47(42-27-24-34-10-4-5-13-41(34)32-42)52-50(51-46)40-25-22-37(23-26-40)35-18-20-36(21-19-35)38-28-30-43(31-29-38)53-48-16-8-6-14-44(48)45-15-7-9-17-49(45)53/h1-16,18-33,49H,17H2.

What are the key properties of 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole?

9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole has a molecular weight of 677.85 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole is sourced from PubChem (CID 143136477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).