6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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

C47H42ClN9O3 — CID 136652405

IUPAC6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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/c6ccc7c(C)cccc7c6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C47H42ClN9O3/c1-23-12-17-39(60-8)37(19-23)55-56-41-27(5)22-34-29(7)35(15-14-33(34)43(41)58)49-46-51-45(48)52-47(53-46)50-38-20-24(2)18-30-21-26(4)42(44(59)40(30)38)57-54-36-16-13-31-25(3)10-9-11-32(31)28(36)6/h9-22,58-59H,1-8H3,(H2,49,50,51,52,53)/b56-55+,57-54+
InChIKeyOSDBXIMYUZWDBT-FDCKDYCZSA-N
MW816.37 g/mol
LogP13.88
Rot. Bonds9

About 6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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 136652405) has the molecular formula C47H42ClN9O3 and a molecular weight of 816.37 g/mol. Its IUPAC name is 6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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 CID136652405
Molecular FormulaC47H42ClN9O3
Molecular Weight816.37 g/mol
Exact Mass815.31
IUPAC Name6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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/c6ccc7c(C)cccc7c6C)c(O)c45)n3)ccc2c1O
InChIInChI=1S/C47H42ClN9O3/c1-23-12-17-39(60-8)37(19-23)55-56-41-27(5)22-34-29(7)35(15-14-33(34)43(41)58)49-46-51-45(48)52-47(53-46)50-38-20-24(2)18-30-21-26(4)42(44(59)40(30)38)57-54-36-16-13-31-25(3)10-9-11-32(31)28(36)6/h9-22,58-59H,1-8H3,(H2,49,50,51,52,53)/b56-55+,57-54+
InChIKeyOSDBXIMYUZWDBT-FDCKDYCZSA-N
XLogP13.88
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.37
LogP ≤ 513.88
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-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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 136652405) is 6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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/c6ccc7c(C)cccc7c6C)c(O)c45)n3)ccc2c1O.
What is the InChIKey of 6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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 OSDBXIMYUZWDBT-FDCKDYCZSA-N. The full InChI is InChI=1S/C47H42ClN9O3/c1-23-12-17-39(60-8)37(19-23)55-56-41-27(5)22-34-29(7)35(15-14-33(34)43(41)58)49-46-51-45(48)52-47(53-46)50-38-20-24(2)18-30-21-26(4)42(44(59)40(30)38)57-54-36-16-13-31-25(3)10-9-11-32(31)28(36)6/h9-22,58-59H,1-8H3,(H2,49,50,51,52,53)/b56-55+,57-54+.
What are the key properties of 6-[[4-chloro-6-[[7-[(1,5-dimethylnaphthalen-2-yl)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-[(1,5-dimethylnaphthalen-2-yl)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 816.37 g/mol, XLogP of 13.88, 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-[(1,5-dimethylnaphthalen-2-yl)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 136652405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).