4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid

C178H130BBr2N7O7S5 — CID 160795145

About 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid

4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid (PubChem CID 160795145) has the molecular formula C178H130BBr2N7O7S5 and a molecular weight of 2809.99 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid
• PubChem CID: 160795145
• Molecular Formula: C178H130BBr2N7O7S5
• Molecular Weight: 2809.99 g/mol
• Exact Mass: 2805.71
• IUPAC Name: 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid
• SMILES: CC(C)(C)c1ccc(O)c(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3s2)c1.CC(C)(C)c1ccc(O)c(C=O)c1.Cc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.Nc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.OB(O)c1cccc2ccccc12.Oc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.Oc1ccccc1-c1nc2c(Br)ccc(Br)c2s1
• InChI: InChI=1S/C44H34N2OS.C34H23NS.C33H22N2S.C33H21NOS.C13H7Br2NOS.C11H14O2.C10H9BO2/c1-44(2,3)31-22-25-40(47)30(26-31)27-45-39-21-9-8-18-38(39)43-46-41-36(34-19-10-14-28-12-4-6-16-32(28)34)23-24-37(42(41)48-43)35-20-11-15-29-13-5-7-17-33(29)35;1-22-10-2-5-15-25(22)34-35-32-30(28-18-8-13-23-11-3-6-16-26(23)28)20-21-31(33(32)36-34)29-19-9-14-24-12-4-7-17-27(24)29;34-30-18-6-5-15-29(30)33-35-31-27(25-16-7-11-21-9-1-3-13-23(21)25)19-20-28(32(31)36-33)26-17-8-12-22-10-2-4-14-24(22)26;35-30-18-6-5-15-29(30)33-34-31-27(25-16-7-11-21-9-1-3-13-23(21)25)19-20-28(32(31)36-33)26-17-8-12-22-10-2-4-14-24(22)26;14-8-5-6-9(15)12-11(8)16-13(18-12)7-3-1-2-4-10(7)17;1-11(2,3)9-4-5-10(13)8(6-9)7-12;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h4-27,47H,1-3H3;2-21H,1H3;1-20H,34H2;1-20,35H;1-6,17H;4-7,13H,1-3H3;1-7,12-13H/b45-27+
• InChIKey: SCINWTGMYIEHNF-JNWFPDDASA-N
• XLogP: 48.98
• TPSA: 241.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2809.99
LogP ≤ 5	48.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid?

The IUPAC name of 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid (CID 160795145) is 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid.

What is the SMILES notation for 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid?

The canonical SMILES for 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid is CC(C)(C)c1ccc(O)c(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3s2)c1.CC(C)(C)c1ccc(O)c(C=O)c1.Cc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.Nc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.OB(O)c1cccc2ccccc12.Oc1ccccc1-c1nc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2s1.Oc1ccccc1-c1nc2c(Br)ccc(Br)c2s1.

What is the InChIKey of 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid?

The InChIKey is SCINWTGMYIEHNF-JNWFPDDASA-N. The full InChI is InChI=1S/C44H34N2OS.C34H23NS.C33H22N2S.C33H21NOS.C13H7Br2NOS.C11H14O2.C10H9BO2/c1-44(2,3)31-22-25-40(47)30(26-31)27-45-39-21-9-8-18-38(39)43-46-41-36(34-19-10-14-28-12-4-6-16-32(28)34)23-24-37(42(41)48-43)35-20-11-15-29-13-5-7-17-33(29)35;1-22-10-2-5-15-25(22)34-35-32-30(28-18-8-13-23-11-3-6-16-26(23)28)20-21-31(33(32)36-34)29-19-9-14-24-12-4-7-17-27(24)29;34-30-18-6-5-15-29(30)33-35-31-27(25-16-7-11-21-9-1-3-13-23(21)25)19-20-28(32(31)36-33)26-17-8-12-22-10-2-4-14-24(22)26;35-30-18-6-5-15-29(30)33-34-31-27(25-16-7-11-21-9-1-3-13-23(21)25)19-20-28(32(31)36-33)26-17-8-12-22-10-2-4-14-24(22)26;14-8-5-6-9(15)12-11(8)16-13(18-12)7-3-1-2-4-10(7)17;1-11(2,3)9-4-5-10(13)8(6-9)7-12;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h4-27,47H,1-3H3;2-21H,1H3;1-20H,34H2;1-20,35H;1-6,17H;4-7,13H,1-3H3;1-7,12-13H/b45-27+;;;;;;.

What are the key properties of 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid?

4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid has a molecular weight of 2809.99 g/mol, XLogP of 48.98, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;5-tert-butyl-2-hydroxybenzaldehyde;2-(4,7-dibromo-1,3-benzothiazol-2-yl)phenol;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)aniline;2-(4,7-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenol;2-(2-methylphenyl)-4,7-dinaphthalen-1-yl-1,3-benzothiazole;naphthalen-1-ylboronic acid is sourced from PubChem (CID 160795145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).