1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile

C44H40N10O2 — CID 59264117

IUPAC1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
SMILESCc1cc(N(c2nc3ccccc3o2)c2c(C)cccc2C)nc(Nc2c(C)cccc2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C44H40N10O2/c1-25-15-13-16-26(2)36(25)49-40-37(50-51-41-30(24-45)39(44(6,7)8)52-54(41)43-47-32-20-10-12-22-34(32)56-43)29(5)23-35(48-40)53(38-27(3)17-14-18-28(38)4)42-46-31-19-9-11-21-33(31)55-42/h9-23H,1-8H3,(H,48,49)/b51-50+
InChIKeyHSIQUNBMFVMPOP-VPWQGRENSA-N
MW740.87 g/mol
LogP11.89
Rot. Bonds8

About 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile

1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile (PubChem CID 59264117) has the molecular formula C44H40N10O2 and a molecular weight of 740.87 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
PubChem CID59264117
Molecular FormulaC44H40N10O2
Molecular Weight740.87 g/mol
Exact Mass740.33
IUPAC Name1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
SMILESCc1cc(N(c2nc3ccccc3o2)c2c(C)cccc2C)nc(Nc2c(C)cccc2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1
InChIInChI=1S/C44H40N10O2/c1-25-15-13-16-26(2)36(25)49-40-37(50-51-41-30(24-45)39(44(6,7)8)52-54(41)43-47-32-20-10-12-22-34(32)56-43)29(5)23-35(48-40)53(38-27(3)17-14-18-28(38)4)42-46-31-19-9-11-21-33(31)55-42/h9-23H,1-8H3,(H,48,49)/b51-50+
InChIKeyHSIQUNBMFVMPOP-VPWQGRENSA-N
XLogP11.89
TPSA146.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 511.89
H-Bond Donors ≤ 51
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 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile (CID 59264117) is 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile is Cc1cc(N(c2nc3ccccc3o2)c2c(C)cccc2C)nc(Nc2c(C)cccc2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?
The InChIKey is HSIQUNBMFVMPOP-VPWQGRENSA-N. The full InChI is InChI=1S/C44H40N10O2/c1-25-15-13-16-26(2)36(25)49-40-37(50-51-41-30(24-45)39(44(6,7)8)52-54(41)43-47-32-20-10-12-22-34(32)56-43)29(5)23-35(48-40)53(38-27(3)17-14-18-28(38)4)42-46-31-19-9-11-21-33(31)55-42/h9-23H,1-8H3,(H,48,49)/b51-50+.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile?
1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile has a molecular weight of 740.87 g/mol, XLogP of 11.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-5-[[6-[N-(1,3-benzoxazol-2-yl)-2,6-dimethylanilino]-2-(2,6-dimethylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile is sourced from PubChem (CID 59264117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).