3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

C60H39N5 — CID 176622508

About 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622508) has the molecular formula C60H39N5 and a molecular weight of 830.01 g/mol. Its IUPAC name is 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 176622508
• Molecular Formula: C60H39N5
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.32
• IUPAC Name: 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)ccc21
• InChI: InChI=1S/C60H39N5/c1-60(2)52-27-15-14-24-47(52)51-34-38(28-29-53(51)60)58-63-57(36-16-4-3-5-17-36)64-59(65-58)41-31-39(50-33-37-18-6-7-19-42(37)43-20-8-9-23-46(43)50)30-40(32-41)54-35-61-55-48-25-12-10-21-44(48)45-22-11-13-26-49(45)56(55)62-54/h3-35H,1-2H3
• InChIKey: HBNROLXQBUKMOH-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	15.07
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 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (CID 176622508) is 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)ccc21.

What is the InChIKey of 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is HBNROLXQBUKMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5/c1-60(2)52-27-15-14-24-47(52)51-34-38(28-29-53(51)60)58-63-57(36-16-4-3-5-17-36)64-59(65-58)41-31-39(50-33-37-18-6-7-19-42(37)43-20-8-9-23-46(43)50)30-40(32-41)54-35-61-55-48-25-12-10-21-44(48)45-22-11-13-26-49(45)56(55)62-54/h3-35H,1-2H3.

What are the key properties of 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 830.01 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).