2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol

C43H42N10O — CID 59733823

About 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 59733823) has the molecular formula C43H42N10O and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol
• PubChem CID: 59733823
• Molecular Formula: C43H42N10O
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.35
• IUPAC Name: 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol
• SMILES: Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(C)c5cccc(C)c5c4)c(C)c3)n2)ccc1/N=N/c1cc(C)c2cccc(C)c2c1
• InChI: InChI=1S/C43H42N10O/c1-25-9-7-11-35-27(3)19-33(23-37(25)35)50-52-39-15-13-31(21-29(39)5)45-42-47-41(44-17-18-54)48-43(49-42)46-32-14-16-40(30(6)22-32)53-51-34-20-28(4)36-12-8-10-26(2)38(36)24-34/h7-16,19-24,54H,17-18H2,1-6H3,(H3,44,45,46,47,48,49)/b52-50+,53-51+
• InChIKey: DZDOSJSHQNMYJN-NMWXCNFPSA-N
• XLogP: 11.75
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol?

The IUPAC name of 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol (CID 59733823) is 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol.

What is the SMILES notation for 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol?

The canonical SMILES for 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol is Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(C)c5cccc(C)c5c4)c(C)c3)n2)ccc1/N=N/c1cc(C)c2cccc(C)c2c1.

What is the InChIKey of 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol?

The InChIKey is DZDOSJSHQNMYJN-NMWXCNFPSA-N. The full InChI is InChI=1S/C43H42N10O/c1-25-9-7-11-35-27(3)19-33(23-37(25)35)50-52-39-15-13-31(21-29(39)5)45-42-47-41(44-17-18-54)48-43(49-42)46-32-14-16-40(30(6)22-32)53-51-34-20-28(4)36-12-8-10-26(2)38(36)24-34/h7-16,19-24,54H,17-18H2,1-6H3,(H3,44,45,46,47,48,49)/b52-50+,53-51+.

What are the key properties of 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol?

2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 714.88 g/mol, XLogP of 11.75, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 59733823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).