6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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

C43H40ClN9O3 — CID 136648618

IUPAC6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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)c(/N=N/c6ccc(C)cc6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C43H40ClN9O3/c1-21-9-12-31(24(4)15-21)50-53-38-25(5)19-28-16-23(3)18-34(36(28)40(38)55)46-43-48-41(44)47-42(49-43)45-32-13-11-29-30(27(32)7)20-26(6)37(39(29)54)52-51-33-17-22(2)10-14-35(33)56-8/h9-20,54-55H,1-8H3,(H2,45,46,47,48,49)/b52-51+,53-50+
InChIKeyOZYMBMPWJPXDJR-GJSDQHKISA-N
MW766.31 g/mol
LogP12.73
Rot. Bonds9

About 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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 136648618) has the molecular formula C43H40ClN9O3 and a molecular weight of 766.31 g/mol. Its IUPAC name is 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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 CID136648618
Molecular FormulaC43H40ClN9O3
Molecular Weight766.31 g/mol
Exact Mass765.29
IUPAC Name6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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)c(/N=N/c6ccc(C)cc6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C43H40ClN9O3/c1-21-9-12-31(24(4)15-21)50-53-38-25(5)19-28-16-23(3)18-34(36(28)40(38)55)46-43-48-41(44)47-42(49-43)45-32-13-11-29-30(27(32)7)20-26(6)37(39(29)54)52-51-33-17-22(2)10-14-35(33)56-8/h9-20,54-55H,1-8H3,(H2,45,46,47,48,49)/b52-51+,53-50+
InChIKeyOZYMBMPWJPXDJR-GJSDQHKISA-N
XLogP12.73
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.31
LogP ≤ 512.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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 136648618) is 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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)c(/N=N/c6ccc(C)cc6C)c(O)c45)n3)ccc2c1O.
What is the InChIKey of 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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 OZYMBMPWJPXDJR-GJSDQHKISA-N. The full InChI is InChI=1S/C43H40ClN9O3/c1-21-9-12-31(24(4)15-21)50-53-38-25(5)19-28-16-23(3)18-34(36(28)40(38)55)46-43-48-41(44)47-42(49-43)45-32-13-11-29-30(27(32)7)20-26(6)37(39(29)54)52-51-33-17-22(2)10-14-35(33)56-8/h9-20,54-55H,1-8H3,(H2,45,46,47,48,49)/b52-51+,53-50+.
What are the key properties of 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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-[[7-[(2,4-dimethylphenyl)diazenyl]-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 766.31 g/mol, XLogP of 12.73, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-[[7-[(2,4-dimethylphenyl)diazenyl]-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 136648618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).