4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile

C35H30N6O4 — CID 136613538

IUPAC4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile
SMILESCOC(OC)(C(=O)c1ccc(/N=N/c2c(C)cc3cc(C)c(/N=N/c4ccc(C#N)cc4)c(N)c3c2O)cc1)c1ccccc1
InChIInChI=1S/C35H30N6O4/c1-21-18-25-19-22(2)32(33(42)29(25)30(37)31(21)40-38-27-14-10-23(20-36)11-15-27)41-39-28-16-12-24(13-17-28)34(43)35(44-3,45-4)26-8-6-5-7-9-26/h5-19,42H,37H2,1-4H3/b40-38+,41-39+
InChIKeyAEYZXGQHHLVSKH-QYGUTFKISA-N
MW598.66 g/mol
LogP8.78
Rot. Bonds9

About 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile

4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile (PubChem CID 136613538) has the molecular formula C35H30N6O4 and a molecular weight of 598.66 g/mol. Its IUPAC name is 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile
PubChem CID136613538
Molecular FormulaC35H30N6O4
Molecular Weight598.66 g/mol
Exact Mass598.23
IUPAC Name4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile
SMILESCOC(OC)(C(=O)c1ccc(/N=N/c2c(C)cc3cc(C)c(/N=N/c4ccc(C#N)cc4)c(N)c3c2O)cc1)c1ccccc1
InChIInChI=1S/C35H30N6O4/c1-21-18-25-19-22(2)32(33(42)29(25)30(37)31(21)40-38-27-14-10-23(20-36)11-15-27)41-39-28-16-12-24(13-17-28)34(43)35(44-3,45-4)26-8-6-5-7-9-26/h5-19,42H,37H2,1-4H3/b40-38+,41-39+
InChIKeyAEYZXGQHHLVSKH-QYGUTFKISA-N
XLogP8.78
TPSA155.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(4-cyanophenyl)diazenyl]-6-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136629003
8-amino-3,6-dimethyl-2,7-bis(phenyldiazenyl)naphthalen-1-ol
CID 135733615
8-amino-3,6-dimethyl-2,7-bis(methyldiazenyl)naphthalen-1-ol;ethane;naphthalene
CID 136649512
8-amino-3,6-dimethyl-2-phenyldiazenylnaphthalen-1-ol
CID 135714413
2-(4-cyanophenyl)-2-methoxy-3-phenylpropanamide
CID 172727597
N-[4-[(4-cyanophenyl)diazenyl]phenyl]benzamide
CID 58861214
4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile
CID 59073295
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
2-(4-cyanophenyl)-2-hydroxy-2-phenylacetamide
CID 139613574
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile (CID 136613538) is 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile is COC(OC)(C(=O)c1ccc(/N=N/c2c(C)cc3cc(C)c(/N=N/c4ccc(C#N)cc4)c(N)c3c2O)cc1)c1ccccc1.
What is the InChIKey of 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile?
The InChIKey is AEYZXGQHHLVSKH-QYGUTFKISA-N. The full InChI is InChI=1S/C35H30N6O4/c1-21-18-25-19-22(2)32(33(42)29(25)30(37)31(21)40-38-27-14-10-23(20-36)11-15-27)41-39-28-16-12-24(13-17-28)34(43)35(44-3,45-4)26-8-6-5-7-9-26/h5-19,42H,37H2,1-4H3/b40-38+,41-39+.
What are the key properties of 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile?
4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile has a molecular weight of 598.66 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-7-[[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-2-yl]diazenyl]benzonitrile is sourced from PubChem (CID 136613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).