2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde

C80H62N4O3S2 — CID 161172117

About 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde

2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde (PubChem CID 161172117) has the molecular formula C80H62N4O3S2 and a molecular weight of 1191.54 g/mol. Its IUPAC name is 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde
• PubChem CID: 161172117
• Molecular Formula: C80H62N4O3S2
• Molecular Weight: 1191.54 g/mol
• Exact Mass: 1190.43
• IUPAC Name: 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde
• SMILES: CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3/N=C\c3cccc4ccccc34)sc2c1.CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3N)sc2c1.O=Cc1cccc2ccccc12
• InChI: InChI=1S/C40H30N2OS.C29H24N2OS.C11H8O/c1-40(2,3)27-22-33(31-19-11-18-30-29-16-7-9-21-35(29)43-38(30)31)37-36(23-27)44-39(42-37)32-17-6-8-20-34(32)41-24-26-14-10-13-25-12-4-5-15-28(25)26;1-29(2,3)17-15-22(20-12-8-11-19-18-9-5-7-14-24(18)32-27(19)20)26-25(16-17)33-28(31-26)21-10-4-6-13-23(21)30;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h4-24H,1-3H3;4-16H,30H2,1-3H3;1-8H/b41-24-
• InChIKey: URHYWWRKFLCDDP-RRAUZLGNSA-N
• XLogP: 22.79
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.54
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	1
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-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde?

The IUPAC name of 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde (CID 161172117) is 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde.

What is the SMILES notation for 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde?

The canonical SMILES for 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde is CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3/N=C\c3cccc4ccccc34)sc2c1.CC(C)(C)c1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3N)sc2c1.O=Cc1cccc2ccccc12.

What is the InChIKey of 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde?

The InChIKey is URHYWWRKFLCDDP-RRAUZLGNSA-N. The full InChI is InChI=1S/C40H30N2OS.C29H24N2OS.C11H8O/c1-40(2,3)27-22-33(31-19-11-18-30-29-16-7-9-21-35(29)43-38(30)31)37-36(23-27)44-39(42-37)32-17-6-8-20-34(32)41-24-26-14-10-13-25-12-4-5-15-28(25)26;1-29(2,3)17-15-22(20-12-8-11-19-18-9-5-7-14-24(18)32-27(19)20)26-25(16-17)33-28(31-26)21-10-4-6-13-23(21)30;12-8-10-6-3-5-9-4-1-2-7-11(9)10/h4-24H,1-3H3;4-16H,30H2,1-3H3;1-8H/b41-24-;;.

What are the key properties of 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde?

2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde has a molecular weight of 1191.54 g/mol, XLogP of 22.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde is sourced from PubChem (CID 161172117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).