(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene

C45H44N16 — CID 162786919

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
SMILESCc1n[nH]c(C)c1/N=N/c1ccc(C(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)cc1
InChIInChI=1S/C45H44N16/c1-25-41(26(2)47-46-25)58-54-37-17-9-33(10-18-37)45(34-11-19-38(20-12-34)55-59-42-27(3)48-49-28(42)4,35-13-21-39(22-14-35)56-60-43-29(5)50-51-30(43)6)36-15-23-40(24-16-36)57-61-44-31(7)52-53-32(44)8/h9-24H,1-8H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/b58-54+,59-55+,60-56+,61-57+
InChIKeyFAOUEBJEAFTSQH-CYMDEEQTSA-N
MW808.96 g/mol
LogP13.09
Rot. Bonds12

About (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene

(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene (PubChem CID 162786919) has the molecular formula C45H44N16 and a molecular weight of 808.96 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
PubChem CID162786919
Molecular FormulaC45H44N16
Molecular Weight808.96 g/mol
Exact Mass808.39
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene
SMILESCc1n[nH]c(C)c1/N=N/c1ccc(C(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)cc1
InChIInChI=1S/C45H44N16/c1-25-41(26(2)47-46-25)58-54-37-17-9-33(10-18-37)45(34-11-19-38(20-12-34)55-59-42-27(3)48-49-28(42)4,35-13-21-39(22-14-35)56-60-43-29(5)50-51-30(43)6)36-15-23-40(24-16-36)57-61-44-31(7)52-53-32(44)8/h9-24H,1-8H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/b58-54+,59-55+,60-56+,61-57+
InChIKeyFAOUEBJEAFTSQH-CYMDEEQTSA-N
XLogP13.09
TPSA213.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 513.09
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene (CID 162786919) is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene is Cc1n[nH]c(C)c1/N=N/c1ccc(C(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)(c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)c2ccc(/N=N/c3c(C)n[nH]c3C)cc2)cc1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
The InChIKey is FAOUEBJEAFTSQH-CYMDEEQTSA-N. The full InChI is InChI=1S/C45H44N16/c1-25-41(26(2)47-46-25)58-54-37-17-9-33(10-18-37)45(34-11-19-38(20-12-34)55-59-42-27(3)48-49-28(42)4,35-13-21-39(22-14-35)56-60-43-29(5)50-51-30(43)6)36-15-23-40(24-16-36)57-61-44-31(7)52-53-32(44)8/h9-24H,1-8H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/b58-54+,59-55+,60-56+,61-57+.
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene?
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene has a molecular weight of 808.96 g/mol, XLogP of 13.09, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[tris[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methyl]phenyl]diazene is sourced from PubChem (CID 162786919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).