3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

C52H32N4 — CID 118682647

About 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118682647) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118682647
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cccc5c4c4ccccc4n5-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)ccc32)cc1
• InChI: InChI=1S/C52H32N4/c1-2-15-35(16-3-1)55-46-25-10-8-20-40(46)44-31-33(28-29-48(44)55)37-24-13-27-49-50(37)43-23-9-11-26-47(43)56(49)36-17-12-14-34(30-36)45-32-53-51-41-21-6-4-18-38(41)39-19-5-7-22-42(39)52(51)54-45/h1-32H
• InChIKey: OIAXQPQUGMDAQS-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 118682647) is 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3cc(-c4cccc5c4c4ccccc4n5-c4cccc(-c5cnc6c7ccccc7c7ccccc7c6n5)c4)ccc32)cc1.

What is the InChIKey of 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is OIAXQPQUGMDAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-15-35(16-3-1)55-46-25-10-8-20-40(46)44-31-33(28-29-48(44)55)37-24-13-27-49-50(37)43-23-9-11-26-47(43)56(49)36-17-12-14-34(30-36)45-32-53-51-41-21-6-4-18-38(41)39-19-5-7-22-42(39)52(51)54-45/h1-32H.

What are the key properties of 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 712.86 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118682647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).