3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine

C51H48Cl2N10S2 — CID 136618624

About 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine

3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine (PubChem CID 136618624) has the molecular formula C51H48Cl2N10S2 and a molecular weight of 936.05 g/mol. Its IUPAC name is 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine.

Molecular Properties

• Compound Name: 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine
• PubChem CID: 136618624
• Molecular Formula: C51H48Cl2N10S2
• Molecular Weight: 936.05 g/mol
• Exact Mass: 934.29
• IUPAC Name: 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine
• SMILES: CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccc(Cl)cc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1/N=N/c1c(N)c(-c2ccccc2)nn1-c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C51H48Cl2N10S2/c1-8-31-21-28(5)22-32(9-2)45(31)58-48-44(59-60-49-43(54)46(35-15-13-12-14-16-35)61-63(49)51-56-39-20-18-37(53)27-41(39)65-51)30(7)25-42(57-48)62(47-33(10-3)23-29(6)24-34(47)11-4)50-55-38-19-17-36(52)26-40(38)64-50/h12-27H,8-11,54H2,1-7H3,(H,57,58)/b60-59+
• InChIKey: RDEVBNIBZKAAFK-BCLHHTJESA-N
• XLogP: 15.85
• TPSA: 122.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.05
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine?

The IUPAC name of 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine (CID 136618624) is 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine.

What is the SMILES notation for 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine?

The canonical SMILES for 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine is CCc1cc(C)cc(CC)c1Nc1nc(N(c2nc3ccc(Cl)cc3s2)c2c(CC)cc(C)cc2CC)cc(C)c1/N=N/c1c(N)c(-c2ccccc2)nn1-c1nc2ccc(Cl)cc2s1.

What is the InChIKey of 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine?

The InChIKey is RDEVBNIBZKAAFK-BCLHHTJESA-N. The full InChI is InChI=1S/C51H48Cl2N10S2/c1-8-31-21-28(5)22-32(9-2)45(31)58-48-44(59-60-49-43(54)46(35-15-13-12-14-16-35)61-63(49)51-56-39-20-18-37(53)27-41(39)65-51)30(7)25-42(57-48)62(47-33(10-3)23-29(6)24-34(47)11-4)50-55-38-19-17-36(52)26-40(38)64-50/h12-27H,8-11,54H2,1-7H3,(H,57,58)/b60-59+.

What are the key properties of 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine?

3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine has a molecular weight of 936.05 g/mol, XLogP of 15.85, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpyrazol-5-yl]diazenyl]-6-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N,6-N-bis(2,6-diethyl-4-methylphenyl)-4-methylpyridine-2,6-diamine is sourced from PubChem (CID 136618624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).