2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde

C76H70N4O3S2 — CID 161157093

About 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde

2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde (PubChem CID 161157093) has the molecular formula C76H70N4O3S2 and a molecular weight of 1151.55 g/mol. Its IUPAC name is 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde
• PubChem CID: 161157093
• Molecular Formula: C76H70N4O3S2
• Molecular Weight: 1151.55 g/mol
• Exact Mass: 1150.49
• IUPAC Name: 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c2nc(-c3ccccc3N)sc2c1.Cc1cc(C)cc(-c2ccc(O)c(/C=N/c3ccccc3-c3nc4c(-c5ccccc5)cc(C(C)(C)C)cc4s3)c2)c1.Cc1cc(C)cc(-c2ccc(O)c(C=O)c2)c1
• InChI: InChI=1S/C38H34N2OS.C23H22N2S.C15H14O2/c1-24-17-25(2)19-28(18-24)27-15-16-34(41)29(20-27)23-39-33-14-10-9-13-31(33)37-40-36-32(26-11-7-6-8-12-26)21-30(38(3,4)5)22-35(36)42-37;1-23(2,3)16-13-18(15-9-5-4-6-10-15)21-20(14-16)26-22(25-21)17-11-7-8-12-19(17)24;1-10-5-11(2)7-13(6-10)12-3-4-15(17)14(8-12)9-16/h6-23,41H,1-5H3;4-14H,24H2,1-3H3;3-9,17H,1-2H3/b39-23+
• InChIKey: UPKZJQACPYNXCX-KMJXFZMYSA-N
• XLogP: 20.67
• TPSA: 121.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.55
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde?

The IUPAC name of 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde (CID 161157093) is 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde.

What is the SMILES notation for 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde?

The canonical SMILES for 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde is CC(C)(C)c1cc(-c2ccccc2)c2nc(-c3ccccc3N)sc2c1.Cc1cc(C)cc(-c2ccc(O)c(/C=N/c3ccccc3-c3nc4c(-c5ccccc5)cc(C(C)(C)C)cc4s3)c2)c1.Cc1cc(C)cc(-c2ccc(O)c(C=O)c2)c1.

What is the InChIKey of 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde?

The InChIKey is UPKZJQACPYNXCX-KMJXFZMYSA-N. The full InChI is InChI=1S/C38H34N2OS.C23H22N2S.C15H14O2/c1-24-17-25(2)19-28(18-24)27-15-16-34(41)29(20-27)23-39-33-14-10-9-13-31(33)37-40-36-32(26-11-7-6-8-12-26)21-30(38(3,4)5)22-35(36)42-37;1-23(2,3)16-13-18(15-9-5-4-6-10-15)21-20(14-16)26-22(25-21)17-11-7-8-12-19(17)24;1-10-5-11(2)7-13(6-10)12-3-4-15(17)14(8-12)9-16/h6-23,41H,1-5H3;4-14H,24H2,1-3H3;3-9,17H,1-2H3/b39-23+;;.

What are the key properties of 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde?

2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde has a molecular weight of 1151.55 g/mol, XLogP of 20.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde is sourced from PubChem (CID 161157093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).