4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine

C48H31N3 — CID 162776134

About 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine

4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 162776134) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 162776134
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H31N3/c1-49-40-27-29-43-42(31-40)41-28-26-37(30-44(41)48(43,38-18-10-4-11-19-38)39-20-12-5-13-21-39)33-22-24-35(25-23-33)46-32-45(34-14-6-2-7-15-34)50-47(51-46)36-16-8-3-9-17-36/h2-32H
• InChIKey: IETOXCDKKCXJFG-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine (CID 162776134) is 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C2(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine?

The InChIKey is IETOXCDKKCXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-49-40-27-29-43-42(31-40)41-28-26-37(30-44(41)48(43,38-18-10-4-11-19-38)39-20-12-5-13-21-39)33-22-24-35(25-23-33)46-32-45(34-14-6-2-7-15-34)50-47(51-46)36-16-8-3-9-17-36/h2-32H.

What are the key properties of 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine?

4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 649.80 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 162776134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).