4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane

C68H75N19O2S — CID 161474680

About 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane

4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane (PubChem CID 161474680) has the molecular formula C68H75N19O2S and a molecular weight of 1222.55 g/mol. Its IUPAC name is 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane.

Molecular Properties

• Compound Name: 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane
• PubChem CID: 161474680
• Molecular Formula: C68H75N19O2S
• Molecular Weight: 1222.55 g/mol
• Exact Mass: 1221.61
• IUPAC Name: 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane
• SMILES: C.Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3nn(-c4nnc(-n5nc(C(C)(C)C)c(C#N)c5/N=N/c5c(C)cc(N(CCCC(=O)O)c6c(C)cc(C)cc6C)nc5Nc5c(C)cc(C)cc5C)s4)cc3C#N)c(C)c2C#N)c(C)c1
• InChI: InChI=1S/C67H71N19O2S.CH4/c1-34-21-38(5)53(39(6)22-34)72-61-49(31-69)47(14)57(63(75-61)74-55-42(9)25-36(3)26-43(55)10)77-78-60-48(30-68)33-85(83-60)65-80-81-66(89-65)86-64(50(32-70)59(82-86)67(15,16)17)79-76-56-44(11)29-51(71-62(56)73-54-40(7)23-35(2)24-41(54)8)84(20-18-19-52(87)88)58-45(12)27-37(4)28-46(58)13;/h21-29,33H,18-20H2,1-17H3,(H,71,73)(H,87,88)(H2,72,74,75);1H4/b78-77+,79-76+
• InChIKey: WDOBTWCJJNHHTC-TXKJZHHTSA-N
• XLogP: 17.63
• TPSA: 284.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.55
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane?

The IUPAC name of 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane (CID 161474680) is 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane.

What is the SMILES notation for 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane?

The canonical SMILES for 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane is C.Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3nn(-c4nnc(-n5nc(C(C)(C)C)c(C#N)c5/N=N/c5c(C)cc(N(CCCC(=O)O)c6c(C)cc(C)cc6C)nc5Nc5c(C)cc(C)cc5C)s4)cc3C#N)c(C)c2C#N)c(C)c1.

What is the InChIKey of 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane?

The InChIKey is WDOBTWCJJNHHTC-TXKJZHHTSA-N. The full InChI is InChI=1S/C67H71N19O2S.CH4/c1-34-21-38(5)53(39(6)22-34)72-61-49(31-69)47(14)57(63(75-61)74-55-42(9)25-36(3)26-43(55)10)77-78-60-48(30-68)33-85(83-60)65-80-81-66(89-65)86-64(50(32-70)59(82-86)67(15,16)17)79-76-56-44(11)29-51(71-62(56)73-54-40(7)23-35(2)24-41(54)8)84(20-18-19-52(87)88)58-45(12)27-37(4)28-46(58)13;/h21-29,33H,18-20H2,1-17H3,(H,71,73)(H,87,88)(H2,72,74,75);1H4/b78-77+,79-76+;.

What are the key properties of 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane?

4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane has a molecular weight of 1222.55 g/mol, XLogP of 17.63, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[5-[[3-tert-butyl-4-cyano-1-[5-[4-cyano-3-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethylanilino)-2-pyridinyl]-2,4,6-trimethylanilino)butanoic acid;methane is sourced from PubChem (CID 161474680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).