2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine

C71H44N2 — CID 138599979

About 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine

2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine (PubChem CID 138599979) has the molecular formula C71H44N2 and a molecular weight of 925.15 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
• PubChem CID: 138599979
• Molecular Formula: C71H44N2
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.35
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c56)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C71H44N2/c1-3-17-45(18-4-1)46-33-35-47(36-34-46)67-44-68(73-70(72-67)48-19-5-2-6-20-48)52-22-15-21-49(41-52)50-37-40-61-62(42-50)55-24-8-7-23-54(55)60-29-16-28-53(69(60)61)51-38-39-59-58-27-11-14-32-65(58)71(66(59)43-51)63-30-12-9-25-56(63)57-26-10-13-31-64(57)71/h1-44H
• InChIKey: VHAJSZXJEVAWBG-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	18.28
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 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine (CID 138599979) is 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c56)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine?

The InChIKey is VHAJSZXJEVAWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N2/c1-3-17-45(18-4-1)46-33-35-47(36-34-46)67-44-68(73-70(72-67)48-19-5-2-6-20-48)52-22-15-21-49(41-52)50-37-40-61-62(42-50)55-24-8-7-23-54(55)60-29-16-28-53(69(60)61)51-38-39-59-58-27-11-14-32-65(58)71(66(59)43-51)63-30-12-9-25-56(63)57-26-10-13-31-64(57)71/h1-44H.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine?

2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine has a molecular weight of 925.15 g/mol, XLogP of 18.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 138599979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).