6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol

C42H38ClN9O3 — CID 136596619

IUPAC6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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/c6ccccc6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C42H38ClN9O3/c1-21-12-15-34(55-7)32(17-21)50-51-36-25(5)20-29-26(6)31(14-13-28(29)38(36)53)44-41-46-40(43)47-42(48-41)45-33-18-22(2)16-27-19-24(4)37(39(54)35(27)33)52-49-30-11-9-8-10-23(30)3/h8-20,53-54H,1-7H3,(H2,44,45,46,47,48)/b51-50+,52-49+
InChIKeyCZVDOMPSDITAAC-OCJVDQGBSA-N
MW752.28 g/mol
LogP12.42
Rot. Bonds9

About 6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol (PubChem CID 136596619) has the molecular formula C42H38ClN9O3 and a molecular weight of 752.28 g/mol. Its IUPAC name is 6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol
PubChem CID136596619
Molecular FormulaC42H38ClN9O3
Molecular Weight752.28 g/mol
Exact Mass751.28
IUPAC Name6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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/c6ccccc6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C42H38ClN9O3/c1-21-12-15-34(55-7)32(17-21)50-51-36-25(5)20-29-26(6)31(14-13-28(29)38(36)53)44-41-46-40(43)47-42(48-41)45-33-18-22(2)16-27-19-24(4)37(39(54)35(27)33)52-49-30-11-9-8-10-23(30)3/h8-20,53-54H,1-7H3,(H2,44,45,46,47,48)/b51-50+,52-49+
InChIKeyCZVDOMPSDITAAC-OCJVDQGBSA-N
XLogP12.42
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.28
LogP ≤ 512.42
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-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol (CID 136596619) is 6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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/c6ccccc6C)c(O)c45)n3)ccc2c1O.
What is the InChIKey of 6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-[(2-methoxy-5-methylphenyl)diazenyl]-3,5-dimethylnaphthalen-1-ol?
The InChIKey is CZVDOMPSDITAAC-OCJVDQGBSA-N. The full InChI is InChI=1S/C42H38ClN9O3/c1-21-12-15-34(55-7)32(17-21)50-51-36-25(5)20-29-26(6)31(14-13-28(29)38(36)53)44-41-46-40(43)47-42(48-41)45-33-18-22(2)16-27-19-24(4)37(39(54)35(27)33)52-49-30-11-9-8-10-23(30)3/h8-20,53-54H,1-7H3,(H2,44,45,46,47,48)/b51-50+,52-49+.
What are the key properties of 6-[[4-chloro-6-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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 752.28 g/mol, XLogP of 12.42, 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-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-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 136596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).