N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine

C58H42N6 — CID 118534054

About N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine

N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine (PubChem CID 118534054) has the molecular formula C58H42N6 and a molecular weight of 823.02 g/mol. Its IUPAC name is N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine.

Molecular Properties

• Compound Name: N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine
• PubChem CID: 118534054
• Molecular Formula: C58H42N6
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.35
• IUPAC Name: N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine
• SMILES: C=Nc1c(NC)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c4ccccc4c4ccccc4c3nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C58H42N6/c1-59-55-51(39-31-35-45(36-32-39)63(41-19-7-3-8-20-41)42-21-9-4-10-22-42)57-58(62-54-50-30-18-16-28-48(50)47-27-15-17-29-49(47)53(54)61-57)52(56(55)60-2)40-33-37-46(38-34-40)64(43-23-11-5-12-24-43)44-25-13-6-14-26-44/h3-38,60H,1H2,2H3
• InChIKey: UDZNJBQURQBOIJ-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 56.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine?

The IUPAC name of N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine (CID 118534054) is N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine.

What is the SMILES notation for N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine?

The canonical SMILES for N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine is C=Nc1c(NC)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c4ccccc4c4ccccc4c3nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine?

The InChIKey is UDZNJBQURQBOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N6/c1-59-55-51(39-31-35-45(36-32-39)63(41-19-7-3-8-20-41)42-21-9-4-10-22-42)57-58(62-54-50-30-18-16-28-48(50)47-27-15-17-29-49(47)53(54)61-57)52(56(55)60-2)40-33-37-46(38-34-40)64(43-23-11-5-12-24-43)44-25-13-6-14-26-44/h3-38,60H,1H2,2H3.

What are the key properties of N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine?

N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine has a molecular weight of 823.02 g/mol, XLogP of 15.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-11-(methylideneamino)-10,13-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxalin-12-amine is sourced from PubChem (CID 118534054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).