2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline

C64H43N5 — CID 134167701

About 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline (PubChem CID 134167701) has the molecular formula C64H43N5 and a molecular weight of 882.08 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 134167701
• Molecular Formula: C64H43N5
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.35
• IUPAC Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9nc(-c%10cccc(-c%11cccnc%11)c%10)nc(-c%10ccccc%10)c9c8)cc7)nc6c5n4)c3)cc21
• InChI: InChI=1S/C64H43N5/c1-64(2)55-19-7-6-18-52(55)53-30-26-48(38-56(53)64)45-13-8-15-49(35-45)58-32-28-44-25-24-43-27-31-57(66-61(43)62(44)67-58)41-22-20-40(21-23-41)47-29-33-59-54(37-47)60(42-11-4-3-5-12-42)69-63(68-59)50-16-9-14-46(36-50)51-17-10-34-65-39-51/h3-39H,1-2H3
• InChIKey: NDGNLSFRQUXFHB-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline (CID 134167701) is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9nc(-c%10cccc(-c%11cccnc%11)c%10)nc(-c%10ccccc%10)c9c8)cc7)nc6c5n4)c3)cc21.

What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

The InChIKey is NDGNLSFRQUXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N5/c1-64(2)55-19-7-6-18-52(55)53-30-26-48(38-56(53)64)45-13-8-15-49(35-45)58-32-28-44-25-24-43-27-31-57(66-61(43)62(44)67-58)41-22-20-40(21-23-41)47-29-33-59-54(37-47)60(42-11-4-3-5-12-42)69-63(68-59)50-16-9-14-46(36-50)51-17-10-34-65-39-51/h3-39H,1-2H3.

What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline?

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline has a molecular weight of 882.08 g/mol, XLogP of 16.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).