N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C58H50N4 — CID 20767452

About N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 20767452) has the molecular formula C58H50N4 and a molecular weight of 803.07 g/mol. Its IUPAC name is N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• PubChem CID: 20767452
• Molecular Formula: C58H50N4
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.40
• IUPAC Name: N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4cc(C)c(C)cc4N(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4cc5ccccc5cc43)cc2)cc1
• InChI: InChI=1S/C58H50N4/c1-39-11-19-47(20-12-39)59(48-21-13-40(2)14-22-48)51-27-31-53(32-28-51)61-55-35-43(5)44(6)36-56(55)62(58-38-46-10-8-7-9-45(46)37-57(58)61)54-33-29-52(30-34-54)60(49-23-15-41(3)16-24-49)50-25-17-42(4)18-26-50/h7-38H,1-6H3
• InChIKey: GGQREONKTPMZPT-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The IUPAC name of N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 20767452) is N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

What is the SMILES notation for N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The canonical SMILES for N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4cc(C)c(C)cc4N(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4cc5ccccc5cc43)cc2)cc1.

What is the InChIKey of N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The InChIKey is GGQREONKTPMZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4/c1-39-11-19-47(20-12-39)59(48-21-13-40(2)14-22-48)51-27-31-53(32-28-51)61-55-35-43(5)44(6)36-56(55)62(58-38-46-10-8-7-9-45(46)37-57(58)61)54-33-29-52(30-34-54)60(49-23-15-41(3)16-24-49)50-25-17-42(4)18-26-50/h7-38H,1-6H3.

What are the key properties of N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 803.07 g/mol, XLogP of 16.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 20767452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).