2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

C40H40N10O3S2 — CID 20826280

IUPAC2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)O)cc4s3)c(C)c2C#N)c(C)c1
InChIInChI=1S/C40H40N10O3S2/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53)/b48-47+
InChIKeyGUCKCXUTIGYWDT-QJGAVIKSSA-N
MW772.96 g/mol
LogP10.23
Rot. Bonds8

About 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 20826280) has the molecular formula C40H40N10O3S2 and a molecular weight of 772.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID20826280
Molecular FormulaC40H40N10O3S2
Molecular Weight772.96 g/mol
Exact Mass772.27
IUPAC Name2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)O)cc4s3)c(C)c2C#N)c(C)c1
InChIInChI=1S/C40H40N10O3S2/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53)/b48-47+
InChIKeyGUCKCXUTIGYWDT-QJGAVIKSSA-N
XLogP10.23
TPSA194.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.96
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (CID 20826280) is 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)O)cc4s3)c(C)c2C#N)c(C)c1.
What is the InChIKey of 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is GUCKCXUTIGYWDT-QJGAVIKSSA-N. The full InChI is InChI=1S/C40H40N10O3S2/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53)/b48-47+.
What are the key properties of 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 772.96 g/mol, XLogP of 10.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 20826280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).