2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol

C37H36N4O2 — CID 137157437

IUPAC2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol
SMILESCc1ccc(O)c(/N=N/c2cc(C)c(C(c3ccccc3)c3cc(C)cc(/N=N/c4cc(C)ccc4O)c3C)cc2C)c1
InChIInChI=1S/C37H36N4O2/c1-22-12-14-35(42)33(17-22)40-38-31-21-25(4)29(20-26(31)5)37(28-10-8-7-9-11-28)30-16-24(3)19-32(27(30)6)39-41-34-18-23(2)13-15-36(34)43/h7-21,37,42-43H,1-6H3/b40-38+,41-39+
InChIKeyFFMHDYNETNTVLH-QYGUTFKISA-N
MW568.72 g/mol
LogP10.96
Rot. Bonds7

About 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol

2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol (PubChem CID 137157437) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol
PubChem CID137157437
Molecular FormulaC37H36N4O2
Molecular Weight568.72 g/mol
Exact Mass568.28
IUPAC Name2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol
SMILESCc1ccc(O)c(/N=N/c2cc(C)c(C(c3ccccc3)c3cc(C)cc(/N=N/c4cc(C)ccc4O)c3C)cc2C)c1
InChIInChI=1S/C37H36N4O2/c1-22-12-14-35(42)33(17-22)40-38-31-21-25(4)29(20-26(31)5)37(28-10-8-7-9-11-28)30-16-24(3)19-32(27(30)6)39-41-34-18-23(2)13-15-36(34)43/h7-21,37,42-43H,1-6H3/b40-38+,41-39+
InChIKeyFFMHDYNETNTVLH-QYGUTFKISA-N
XLogP10.96
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;2-[(2-hydroxy-5-methylphenyl)diazenyl]-4-methylphenol
CID 160570750
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-5-methylphenyl]-phenylmethyl]-6-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-4-methylphenol
CID 23156103
[2-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]methanediol
CID 5249734
4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
2-[(3,5-dimethylphenyl)diazenyl]-4-methylphenol
CID 3520182
2-[(2-methoxy-3,5-dimethylphenyl)diazenyl]phenol
CID 135597406
ethane;2-[(4-hydroxy-2,5-dimethylphenyl)-(3-methylphenyl)methyl]-4,6-dimethylphenol
CID 143591911
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
2-[(2,6-diethylphenyl)diazenyl]-4-methylphenol
CID 136862367
4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 21156076
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol?
The IUPAC name of 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol (CID 137157437) is 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol?
The canonical SMILES for 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol is Cc1ccc(O)c(/N=N/c2cc(C)c(C(c3ccccc3)c3cc(C)cc(/N=N/c4cc(C)ccc4O)c3C)cc2C)c1.
What is the InChIKey of 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol?
The InChIKey is FFMHDYNETNTVLH-QYGUTFKISA-N. The full InChI is InChI=1S/C37H36N4O2/c1-22-12-14-35(42)33(17-22)40-38-31-21-25(4)29(20-26(31)5)37(28-10-8-7-9-11-28)30-16-24(3)19-32(27(30)6)39-41-34-18-23(2)13-15-36(34)43/h7-21,37,42-43H,1-6H3/b40-38+,41-39+.
What are the key properties of 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol?
2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol has a molecular weight of 568.72 g/mol, XLogP of 10.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(2-hydroxy-5-methylphenyl)diazenyl]-2,5-dimethylphenyl]-phenylmethyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenol is sourced from PubChem (CID 137157437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).