3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C50H31N3 — CID 129063643

About 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063643) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063643
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cccc4c(-n5c6ccccc6c6ccccc65)cccc34)cc2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C50H31N3/c1-3-18-43-38(14-1)39-15-2-4-19-44(39)50-49(43)51-31-45(52-50)35-13-9-12-34(30-35)32-26-28-33(29-27-32)36-20-10-22-40-37(36)21-11-25-48(40)53-46-23-7-5-16-41(46)42-17-6-8-24-47(42)53/h1-31H
• InChIKey: KRSUJQRNNFCGAB-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063643) is 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc4c(-n5c6ccccc6c6ccccc65)cccc34)cc2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is KRSUJQRNNFCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-3-18-43-38(14-1)39-15-2-4-19-44(39)50-49(43)51-31-45(52-50)35-13-9-12-34(30-35)32-26-28-33(29-27-32)36-20-10-22-40-37(36)21-11-25-48(40)53-46-23-7-5-16-41(46)42-17-6-8-24-47(42)53/h1-31H.

What are the key properties of 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(5-carbazol-9-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).