3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C62H39N3 — CID 129063944

About 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063944) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063944
• Molecular Formula: C62H39N3
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.31
• IUPAC Name: 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4ccccc4c3)cc2)c1
• InChI: InChI=1S/C62H39N3/c1-2-12-44-36-48(28-27-40(44)11-1)43-29-32-51(33-30-43)65-59-22-8-7-19-54(59)57-38-49(31-34-60(57)65)47-15-9-13-45(35-47)41-23-25-42(26-24-41)46-14-10-16-50(37-46)58-39-63-61-55-20-5-3-17-52(55)53-18-4-6-21-56(53)62(61)64-58/h1-39H
• InChIKey: PUOSQJLYVYXDHI-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	16.52
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-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063944) is 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cc2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4ccccc4c3)cc2)c1.

What is the InChIKey of 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is PUOSQJLYVYXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-2-12-44-36-48(28-27-40(44)11-1)43-29-32-51(33-30-43)65-59-22-8-7-19-54(59)57-38-49(31-34-60(57)65)47-15-9-13-45(35-47)41-23-25-42(26-24-41)46-14-10-16-50(37-46)58-39-63-61-55-20-5-3-17-52(55)53-18-4-6-21-56(53)62(61)64-58/h1-39H.

What are the key properties of 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 826.02 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).