4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine

C65H42N2 — CID 138600177

About 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine

4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 138600177) has the molecular formula C65H42N2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 138600177
• Molecular Formula: C65H42N2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.33
• IUPAC Name: 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4cccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C65H42N2/c1-5-19-43(20-6-1)61-42-62(67-64(66-61)44-21-7-2-8-22-44)48-24-17-23-45(39-48)46-35-38-57-58(40-46)53-30-14-13-29-52(53)56-33-18-32-51(63(56)57)47-36-37-55-54-31-15-16-34-59(54)65(60(55)41-47,49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-42H
• InChIKey: KVCSXTSLBDKFAN-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine (CID 138600177) is 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4cccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is KVCSXTSLBDKFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2/c1-5-19-43(20-6-1)61-42-62(67-64(66-61)44-21-7-2-8-22-44)48-24-17-23-45(39-48)46-35-38-57-58(40-46)53-30-14-13-29-52(53)56-33-18-32-51(63(56)57)47-36-37-55-54-31-15-16-34-59(54)65(60(55)41-47,49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-42H.

What are the key properties of 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine?

4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 851.07 g/mol, XLogP of 16.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 138600177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).