tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))

C111H167Cl2FN4S4Si4Ti4 — CID 162285765

IUPACtert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))
SMILESCC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(Cl)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(F)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2cccc(Cl)c2)C2Sc3ccccc3C12.Cc1cc(C)c([Si](C)([N-]C(C)(C)C)C2C(C)C(C)C3c4ccccc4SC32)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/C27H38NSSi.2C24H31ClNSSi.C24H31FNSSi.12CH3.4Ti/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26;1-15-16(2)23(22-21(15)19-12-7-8-13-20(19)27-22)28(6,26-24(3,4)5)18-11-9-10-17(25)14-18;2*1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18;;;;;;;;;;;;;;;;/h10-15,19-20,23-24,26H,1-9H3;3*7-16,21-23H,1-6H3;12*1H3;;;;/q16*-1;4*+4
InChIKeyRCLNGXAKIKYYEO-UHFFFAOYSA-N
MW2079.57 g/mol
LogP33.99
Rot. Bonds12

About tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))

tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) (PubChem CID 162285765) has the molecular formula C111H167Cl2FN4S4Si4Ti4 and a molecular weight of 2079.57 g/mol. Its IUPAC name is tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)).

Molecular Properties

Compound Nametert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))
PubChem CID162285765
Molecular FormulaC111H167Cl2FN4S4Si4Ti4
Molecular Weight2079.57 g/mol
Exact Mass2076.84
IUPAC Nametert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))
SMILESCC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(Cl)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(F)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2cccc(Cl)c2)C2Sc3ccccc3C12.Cc1cc(C)c([Si](C)([N-]C(C)(C)C)C2C(C)C(C)C3c4ccccc4SC32)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/C27H38NSSi.2C24H31ClNSSi.C24H31FNSSi.12CH3.4Ti/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26;1-15-16(2)23(22-21(15)19-12-7-8-13-20(19)27-22)28(6,26-24(3,4)5)18-11-9-10-17(25)14-18;2*1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18;;;;;;;;;;;;;;;;/h10-15,19-20,23-24,26H,1-9H3;3*7-16,21-23H,1-6H3;12*1H3;;;;/q16*-1;4*+4
InChIKeyRCLNGXAKIKYYEO-UHFFFAOYSA-N
XLogP33.99
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002079.57
LogP ≤ 533.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) with MolForge

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Related Compounds

N-[(4-chloro-2-methylphenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]-2-methylpropan-2-amine
CID 171403745
carbanide;[(2,3-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethylsilyl]-phenylazanide;titanium(4+)
CID 140787560
(3-chlorophenyl)-methyl-diphenylsilane
CID 101069802
chloro-(3,5-ditert-butylphenyl)-(3,5-dimethylphenyl)-(4-fluorophenyl)silane
CID 88962958
1-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanamine
CID 55120933
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane
CID 175896916
2-(3-chlorophenyl)-4-methylthiophene
CID 173145539
1-(3-chlorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 82819938
chlorobenzene;1,3,5-trimethylbenzene
CID 160520225
5-(3-chlorophenyl)-2-fluoro-4-methylaniline
CID 168928680
(3aS,6aR)-5-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739474
1-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanol
CID 62802085

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))?
The IUPAC name of tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) (CID 162285765) is tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)).
What is the SMILES notation for tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))?
The canonical SMILES for tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) is CC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(Cl)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2ccc(F)cc2)C2Sc3ccccc3C12.CC1C(C)C([Si](C)([N-]C(C)(C)C)c2cccc(Cl)c2)C2Sc3ccccc3C12.Cc1cc(C)c([Si](C)([N-]C(C)(C)C)C2C(C)C(C)C3c4ccccc4SC32)c(C)c1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))?
The InChIKey is RCLNGXAKIKYYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NSSi.2C24H31ClNSSi.C24H31FNSSi.12CH3.4Ti/c1-16-14-17(2)25(18(3)15-16)30(9,28-27(6,7)8)26-20(5)19(4)23-21-12-10-11-13-22(21)29-24(23)26;1-15-16(2)23(22-21(15)19-12-7-8-13-20(19)27-22)28(6,26-24(3,4)5)18-11-9-10-17(25)14-18;2*1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18;;;;;;;;;;;;;;;;/h10-15,19-20,23-24,26H,1-9H3;3*7-16,21-23H,1-6H3;12*1H3;;;;/q16*-1;4*+4.
What are the key properties of tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+))?
tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) has a molecular weight of 2079.57 g/mol, XLogP of 33.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(4-chlorophenyl)-(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methylsilyl]azanide;tert-butyl-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-methyl-(2,4,6-trimethylphenyl)silyl]azanide;carbanide;tetrakis(titanium(4+)) is sourced from PubChem (CID 162285765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).