3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C60H37N3 — CID 129063621

About 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063621) has the molecular formula C60H37N3 and a molecular weight of 799.98 g/mol. Its IUPAC name is 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063621
• Molecular Formula: C60H37N3
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.30
• IUPAC Name: 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc3cc(-c4ccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5c4)ccc3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C60H37N3/c1-3-16-54-50(12-1)51-13-2-4-17-55(51)60-59(54)61-37-56(62-60)48-11-9-10-39(36-48)41-22-23-45-35-47(27-26-44(45)33-41)46-25-24-42-32-40(20-21-43(42)34-46)38-28-30-49(31-29-38)63-57-18-7-5-14-52(57)53-15-6-8-19-58(53)63/h1-37H
• InChIKey: RKNXGSRMBHEYEK-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.98
LogP ≤ 5	16.01
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-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063621) is 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3cc(-c4ccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5c4)ccc3c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is RKNXGSRMBHEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3/c1-3-16-54-50(12-1)51-13-2-4-17-55(51)60-59(54)61-37-56(62-60)48-11-9-10-39(36-48)41-22-23-45-35-47(27-26-44(45)33-41)46-25-24-42-32-40(20-21-43(42)34-46)38-28-30-49(31-29-38)63-57-18-7-5-14-52(57)53-15-6-8-19-58(53)63/h1-37H.

What are the key properties of 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 799.98 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).