4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde

C60H67N3O3S — CID 161235720

About 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde

4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde (PubChem CID 161235720) has the molecular formula C60H67N3O3S and a molecular weight of 910.28 g/mol. Its IUPAC name is 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde
• PubChem CID: 161235720
• Molecular Formula: C60H67N3O3S
• Molecular Weight: 910.28 g/mol
• Exact Mass: 909.49
• IUPAC Name: 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde
• SMILES: CC(C)(C)c1cc(/C=N/c2ccccc2-c2nc3c(-c4ccc(-c5ccc(C#N)cc5)cc4)cc(C(C)(C)C)cc3s2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C45H45N3OS.C15H22O2/c1-43(2,3)33-22-32(41(49)37(24-33)45(7,8)9)27-47-38-13-11-10-12-35(38)42-48-40-36(23-34(44(4,5)6)25-39(40)50-42)31-20-18-30(19-21-31)29-16-14-28(26-46)15-17-29;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h10-25,27,49H,1-9H3;7-9,17H,1-6H3/b47-27+
• InChIKey: UZININHUPWKCRS-DSKVZDGMSA-N
• XLogP: 16.32
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.28
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The IUPAC name of 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde (CID 161235720) is 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde.

What is the SMILES notation for 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The canonical SMILES for 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde is CC(C)(C)c1cc(/C=N/c2ccccc2-c2nc3c(-c4ccc(-c5ccc(C#N)cc5)cc4)cc(C(C)(C)C)cc3s2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde?

The InChIKey is UZININHUPWKCRS-DSKVZDGMSA-N. The full InChI is InChI=1S/C45H45N3OS.C15H22O2/c1-43(2,3)33-22-32(41(49)37(24-33)45(7,8)9)27-47-38-13-11-10-12-35(38)42-48-40-36(23-34(44(4,5)6)25-39(40)50-42)31-20-18-30(19-21-31)29-16-14-28(26-46)15-17-29;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h10-25,27,49H,1-9H3;7-9,17H,1-6H3/b47-27+;.

What are the key properties of 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde?

4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde has a molecular weight of 910.28 g/mol, XLogP of 16.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 161235720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).