6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol

C35H32ClN7O3 — CID 136631915

IUPAC6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol
SMILESCOc1ccc(C)cc1/N=N/c1c(C)cc2c(C)c(Nc3nc(Cl)nc(Nc4cc(C)cc5cc(C)cc(O)c45)n3)ccc2c1O
InChIInChI=1S/C35H32ClN7O3/c1-17-7-10-29(46-6)26(13-17)42-43-31-20(4)16-24-21(5)25(9-8-23(24)32(31)45)37-34-39-33(36)40-35(41-34)38-27-14-18(2)11-22-12-19(3)15-28(44)30(22)27/h7-16,44-45H,1-6H3,(H2,37,38,39,40,41)/b43-42+
InChIKeyTWWVQKZTPQGKOL-HBSCQBRPSA-N
MW634.14 g/mol
LogP9.70
Rot. Bonds7

About 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol

6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol (PubChem CID 136631915) has the molecular formula C35H32ClN7O3 and a molecular weight of 634.14 g/mol. Its IUPAC name is 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol.

Molecular Properties

Compound Name6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol
PubChem CID136631915
Molecular FormulaC35H32ClN7O3
Molecular Weight634.14 g/mol
Exact Mass633.23
IUPAC Name6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol
SMILESCOc1ccc(C)cc1/N=N/c1c(C)cc2c(C)c(Nc3nc(Cl)nc(Nc4cc(C)cc5cc(C)cc(O)c45)n3)ccc2c1O
InChIInChI=1S/C35H32ClN7O3/c1-17-7-10-29(46-6)26(13-17)42-43-31-20(4)16-24-21(5)25(9-8-23(24)32(31)45)37-34-39-33(36)40-35(41-34)38-27-14-18(2)11-22-12-19(3)15-28(44)30(22)27/h7-16,44-45H,1-6H3,(H2,37,38,39,40,41)/b43-42+
InChIKeyTWWVQKZTPQGKOL-HBSCQBRPSA-N
XLogP9.70
TPSA137.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.14
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol?
The IUPAC name of 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol (CID 136631915) is 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol.
What is the SMILES notation for 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol?
The canonical SMILES for 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol is COc1ccc(C)cc1/N=N/c1c(C)cc2c(C)c(Nc3nc(Cl)nc(Nc4cc(C)cc5cc(C)cc(O)c45)n3)ccc2c1O.
What is the InChIKey of 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol?
The InChIKey is TWWVQKZTPQGKOL-HBSCQBRPSA-N. The full InChI is InChI=1S/C35H32ClN7O3/c1-17-7-10-29(46-6)26(13-17)42-43-31-20(4)16-24-21(5)25(9-8-23(24)32(31)45)37-34-39-33(36)40-35(41-34)38-27-14-18(2)11-22-12-19(3)15-28(44)30(22)27/h7-16,44-45H,1-6H3,(H2,37,38,39,40,41)/b43-42+.
What are the key properties of 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol?
6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol has a molecular weight of 634.14 g/mol, XLogP of 9.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-[(8-hydroxy-3,6-dimethylnaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol is sourced from PubChem (CID 136631915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).