4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide

C40H37N9O3 — CID 137032073

IUPAC4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(C)cc2C)cc2cc(C(=O)Nc3ccc(C)cc3C)ccc12
InChIInChI=1S/C40H37N9O3/c1-22-10-14-30(24(3)18-22)44-37(51)26-12-13-28-27(20-26)21-29(38(52)45-31-15-11-23(2)19-25(31)4)34(50)32(28)46-47-36-33(41-8)35(40(5,6)7)48-49(36)39-42-16-9-17-43-39/h9-21,50H,1-7H3,(H,44,51)(H,45,52)/b47-46+
InChIKeyBIMPLSNIEWBALA-CPHIHMHPSA-N
MW691.80 g/mol
LogP9.52
Rot. Bonds7

About 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide

4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide (PubChem CID 137032073) has the molecular formula C40H37N9O3 and a molecular weight of 691.80 g/mol. Its IUPAC name is 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide.

Molecular Properties

Compound Name4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide
PubChem CID137032073
Molecular FormulaC40H37N9O3
Molecular Weight691.80 g/mol
Exact Mass691.30
IUPAC Name4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(C)cc2C)cc2cc(C(=O)Nc3ccc(C)cc3C)ccc12
InChIInChI=1S/C40H37N9O3/c1-22-10-14-30(24(3)18-22)44-37(51)26-12-13-28-27(20-26)21-29(38(52)45-31-15-11-23(2)19-25(31)4)34(50)32(28)46-47-36-33(41-8)35(40(5,6)7)48-49(36)39-42-16-9-17-43-39/h9-21,50H,1-7H3,(H,44,51)(H,45,52)/b47-46+
InChIKeyBIMPLSNIEWBALA-CPHIHMHPSA-N
XLogP9.52
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
CID 5052996
4-[(4-carbamoyl-1-methylpyrazol-5-yl)diazenyl]-3-hydroxy-2-N,7-N-diphenylnaphthalene-2,7-dicarboxamide
CID 136642041
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(2,4-dimethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300415
2-N,7-N-bis(4-chlorophenyl)-4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-bis(4-methylphenyl)naphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-diphenylnaphthalene-2,7-dicarboxamide;methane
CID 159447607
N-(2,4-dimethylphenyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 110704035
4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-2-N-phenyl-7-N-propylnaphthalene-2,7-dicarboxamide
CID 163859214
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
4-(azepane-1-carbonyl)-N-(2,4-dimethylphenyl)benzamide
CID 109049129
3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 4261644

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide?
The IUPAC name of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide (CID 137032073) is 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide.
What is the SMILES notation for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide?
The canonical SMILES for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide is [C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(C)cc2C)cc2cc(C(=O)Nc3ccc(C)cc3C)ccc12.
What is the InChIKey of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide?
The InChIKey is BIMPLSNIEWBALA-CPHIHMHPSA-N. The full InChI is InChI=1S/C40H37N9O3/c1-22-10-14-30(24(3)18-22)44-37(51)26-12-13-28-27(20-26)21-29(38(52)45-31-15-11-23(2)19-25(31)4)34(50)32(28)46-47-36-33(41-8)35(40(5,6)7)48-49(36)39-42-16-9-17-43-39/h9-21,50H,1-7H3,(H,44,51)(H,45,52)/b47-46+.
What are the key properties of 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide?
4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide has a molecular weight of 691.80 g/mol, XLogP of 9.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide is sourced from PubChem (CID 137032073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).