10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine

C68H46N4 — CID 58895026

About 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine

10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine (PubChem CID 58895026) has the molecular formula C68H46N4 and a molecular weight of 919.14 g/mol. Its IUPAC name is 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine.

Molecular Properties

• Compound Name: 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine
• PubChem CID: 58895026
• Molecular Formula: C68H46N4
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.37
• IUPAC Name: 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4nc5c6ccccc6c6ccccc6c5nc34)cc2)cc1
• InChI: InChI=1S/C68H46N4/c1-5-17-47(18-6-1)51-29-37-55(38-30-51)71(56-39-31-52(32-40-56)48-19-7-2-8-20-48)63-45-46-64(68-67(63)69-65-61-27-15-13-25-59(61)60-26-14-16-28-62(60)66(65)70-68)72(57-41-33-53(34-42-57)49-21-9-3-10-22-49)58-43-35-54(36-44-58)50-23-11-4-12-24-50/h1-46H
• InChIKey: TXLHAZSRBJAQSK-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine?

The IUPAC name of 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine (CID 58895026) is 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine.

What is the SMILES notation for 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine?

The canonical SMILES for 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4nc5c6ccccc6c6ccccc6c5nc34)cc2)cc1.

What is the InChIKey of 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine?

The InChIKey is TXLHAZSRBJAQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4/c1-5-17-47(18-6-1)51-29-37-55(38-30-51)71(56-39-31-52(32-40-56)48-19-7-2-8-20-48)63-45-46-64(68-67(63)69-65-61-27-15-13-25-59(61)60-26-14-16-28-62(60)66(65)70-68)72(57-41-33-53(34-42-57)49-21-9-3-10-22-49)58-43-35-54(36-44-58)50-23-11-4-12-24-50/h1-46H.

What are the key properties of 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine?

10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine has a molecular weight of 919.14 g/mol, XLogP of 18.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine is sourced from PubChem (CID 58895026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).