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

C62H39N3 — CID 129063863

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

3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063863) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063863
• Molecular Formula: C62H39N3
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.31
• IUPAC Name: 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc7cc(-c8cccc(-c9cnc%10c%11ccccc%11c%11ccccc%11c%10n9)c8)ccc7c6)cc5)cc4)ccc32)cc1
• InChI: InChI=1S/C62H39N3/c1-2-13-51(14-3-1)65-59-20-9-8-17-54(59)57-38-49(33-34-60(57)65)43-27-23-41(24-28-43)40-21-25-42(26-22-40)45-29-30-48-36-46(31-32-47(48)35-45)44-11-10-12-50(37-44)58-39-63-61-55-18-6-4-15-52(55)53-16-5-7-19-56(53)62(61)64-58/h1-39H
• InChIKey: VFSZCFQLFBDFCV-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-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063863) is 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc7cc(-c8cccc(-c9cnc%10c%11ccccc%11c%11ccccc%11c%10n9)c8)ccc7c6)cc5)cc4)ccc32)cc1.

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

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

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

3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]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-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).