tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))

C92H117N3S3Ti3 — CID 162289769

About tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))

tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)) (PubChem CID 162289769) has the molecular formula C92H117N3S3Ti3 and a molecular weight of 1504.77 g/mol. Its IUPAC name is tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)).

Molecular Properties

• Compound Name: tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))
• PubChem CID: 162289769
• Molecular Formula: C92H117N3S3Ti3
• Molecular Weight: 1504.77 g/mol
• Exact Mass: 1503.68
• IUPAC Name: tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))
• SMILES: CC(C)C1CCc2cccc(C3C(C)C(C)C4c5c(sc6ccccc56)C=CC34)c2[N-]1.CC1C(C)C2c3c(sc4ccccc34)C=CC2C1c1ccccc1[N-]C(C)(C)C.CCC1Cc2cccc(C3C(C)C(C)C4c5c(sc6ccccc56)C=CC34)c2[N-]1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].[Ti+4]
• InChI: InChI=1S/C29H32NS.C27H28NS.C27H30NS.9CH3.3Ti/c1-16(2)23-14-12-19-8-7-10-22(29(19)30-23)26-17(3)18(4)27-21(26)13-15-25-28(27)20-9-5-6-11-24(20)31-25;1-4-18-14-17-8-7-10-21(27(17)28-18)24-15(2)16(3)25-20(24)12-13-23-26(25)19-9-5-6-11-22(19)29-23;1-16-17(2)25-20(14-15-23-26(25)19-11-7-9-13-22(19)29-23)24(16)18-10-6-8-12-21(18)28-27(3,4)5;;;;;;;;;;;;/h5-11,13,15-18,21,23,26-27H,12,14H2,1-4H3;5-13,15-16,18,20,24-25H,4,14H2,1-3H3;6-17,20,24-25H,1-5H3;9*1H3;;;/q12*-1;3*+4
• InChIKey: IUFIKVDKIIVOLF-UHFFFAOYSA-N
• XLogP: 29.26
• TPSA: 42.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1504.77
LogP ≤ 5	29.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))?

The IUPAC name of tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)) (CID 162289769) is tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)).

What is the SMILES notation for tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))?

The canonical SMILES for tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)) is CC(C)C1CCc2cccc(C3C(C)C(C)C4c5c(sc6ccccc56)C=CC34)c2[N-]1.CC1C(C)C2c3c(sc4ccccc34)C=CC2C1c1ccccc1[N-]C(C)(C)C.CCC1Cc2cccc(C3C(C)C(C)C4c5c(sc6ccccc56)C=CC34)c2[N-]1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].[Ti+4].

What is the InChIKey of tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))?

The InChIKey is IUFIKVDKIIVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NS.C27H28NS.C27H30NS.9CH3.3Ti/c1-16(2)23-14-12-19-8-7-10-22(29(19)30-23)26-17(3)18(4)27-21(26)13-15-25-28(27)20-9-5-6-11-24(20)31-25;1-4-18-14-17-8-7-10-21(27(17)28-18)24-15(2)16(3)25-20(24)12-13-23-26(25)19-9-5-6-11-22(19)29-23;1-16-17(2)25-20(14-15-23-26(25)19-11-7-9-13-22(19)29-23)24(16)18-10-6-8-12-21(18)28-27(3,4)5;;;;;;;;;;;;/h5-11,13,15-18,21,23,26-27H,12,14H2,1-4H3;5-13,15-16,18,20,24-25H,4,14H2,1-3H3;6-17,20,24-25H,1-5H3;9*1H3;;;/q12*-1;3*+4.

What are the key properties of tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+))?

tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)) has a molecular weight of 1504.77 g/mol, XLogP of 29.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)phenyl]azanide;carbanide;7-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-ethyl-2,3-dihydroindol-1-ide;8-(1,2-dimethyl-2,3,3a,10c-tetrahydro-1H-indeno[5,4-b][1]benzothiol-3-yl)-2-propan-2-yl-3,4-dihydro-2H-quinolin-1-ide;tris(titanium(4+)) is sourced from PubChem (CID 162289769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).