1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile

C48H39N11O2S2 — CID 89018993

About 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile (PubChem CID 89018993) has the molecular formula C48H39N11O2S2 and a molecular weight of 866.05 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile
• PubChem CID: 89018993
• Molecular Formula: C48H39N11O2S2
• Molecular Weight: 866.05 g/mol
• Exact Mass: 865.27
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile
• SMILES: Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(-c3cccc([N+](=O)[O-])c3)nn2-c2nc3ccccc3s2)c(C)c1
• InChI: InChI=1S/C48H39N11O2S2/c1-26-19-28(3)41(29(4)20-26)53-45-42(30(5)23-40(52-45)57(44-31(6)21-27(2)22-32(44)7)47-50-36-15-8-10-17-38(36)62-47)54-55-46-35(25-49)43(33-13-12-14-34(24-33)59(60)61)56-58(46)48-51-37-16-9-11-18-39(37)63-48/h8-24H,1-7H3,(H,52,53)/b55-54+
• InChIKey: JTBACEJNJSDAGD-SBZZGWGOSA-N
• XLogP: 13.72
• TPSA: 163.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.05
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile (CID 89018993) is 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile is Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(-c3cccc([N+](=O)[O-])c3)nn2-c2nc3ccccc3s2)c(C)c1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile?

The InChIKey is JTBACEJNJSDAGD-SBZZGWGOSA-N. The full InChI is InChI=1S/C48H39N11O2S2/c1-26-19-28(3)41(29(4)20-26)53-45-42(30(5)23-40(52-45)57(44-31(6)21-27(2)22-32(44)7)47-50-36-15-8-10-17-38(36)62-47)54-55-46-35(25-49)43(33-13-12-14-34(24-33)59(60)61)56-58(46)48-51-37-16-9-11-18-39(37)63-48/h8-24H,1-7H3,(H,52,53)/b55-54+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile?

1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile has a molecular weight of 866.05 g/mol, XLogP of 13.72, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-(3-nitrophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 89018993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).