9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole

C54H41N3O2P2 — CID 135193032

About 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole

9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole (PubChem CID 135193032) has the molecular formula C54H41N3O2P2 and a molecular weight of 825.89 g/mol. Its IUPAC name is 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole
• PubChem CID: 135193032
• Molecular Formula: C54H41N3O2P2
• Molecular Weight: 825.89 g/mol
• Exact Mass: 825.27
• IUPAC Name: 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole
• SMILES: Cc1ncc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3Cc3ccccc3P(=O)(c3ccccc3)c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cn1
• InChI: InChI=1S/C54H41N3O2P2/c1-39-55-37-43(38-56-39)40-20-16-26-47(35-40)60(58,45-22-4-2-5-23-45)53-32-14-8-18-41(53)34-42-19-9-15-33-54(42)61(59,46-24-6-3-7-25-46)48-27-17-21-44(36-48)57-51-30-12-10-28-49(51)50-29-11-13-31-52(50)57/h2-33,35-38H,34H2,1H3
• InChIKey: XTJLCIZYDVKEIX-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.89
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole?

The IUPAC name of 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole (CID 135193032) is 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole?

The canonical SMILES for 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole is Cc1ncc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3Cc3ccccc3P(=O)(c3ccccc3)c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cn1.

What is the InChIKey of 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole?

The InChIKey is XTJLCIZYDVKEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3O2P2/c1-39-55-37-43(38-56-39)40-20-16-26-47(35-40)60(58,45-22-4-2-5-23-45)53-32-14-8-18-41(53)34-42-19-9-15-33-54(42)61(59,46-24-6-3-7-25-46)48-27-17-21-44(36-48)57-51-30-12-10-28-49(51)50-29-11-13-31-52(50)57/h2-33,35-38H,34H2,1H3.

What are the key properties of 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole?

9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole has a molecular weight of 825.89 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole is sourced from PubChem (CID 135193032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).