2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium

C27H41Cl2OS2SiTi- — CID 162303901

IUPAC2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
SMILESCC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2SC(C)=CC2C2C=C(C)SC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C26H38OS2Si.CH3.2ClH.Ti/c1-9-30(10-2,21-12-15(3)11-20(22(21)27)26(6,7)8)25-23-18(13-16(4)28-23)19-14-17(5)29-24(19)25;;;;/h11-14,18-19,23-25,27H,9-10H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyJPFGVEAUWPEDPJ-UHFFFAOYSA-L
MW592.62 g/mol
LogP9.18
Rot. Bonds4

About 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium

2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium (PubChem CID 162303901) has the molecular formula C27H41Cl2OS2SiTi- and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium.

Molecular Properties

Compound Name2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
PubChem CID162303901
Molecular FormulaC27H41Cl2OS2SiTi-
Molecular Weight592.62 g/mol
Exact Mass591.12
IUPAC Name2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
SMILESCC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2SC(C)=CC2C2C=C(C)SC21.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C26H38OS2Si.CH3.2ClH.Ti/c1-9-30(10-2,21-12-15(3)11-20(22(21)27)26(6,7)8)25-23-18(13-16(4)28-23)19-14-17(5)29-24(19)25;;;;/h11-14,18-19,23-25,27H,9-10H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2
InChIKeyJPFGVEAUWPEDPJ-UHFFFAOYSA-L
XLogP9.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium with MolForge

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Related Compounds

2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
CID 172523481
2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
CID 156679945
2-tert-butyl-6-[diethyl-(8-methyl-5-pentyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)silyl]-4-methylphenol;carbanide;dichlorotitanium
CID 172523454
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
CID 10950592
CID 10950592
2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol;dichlorotitanium
CID 11027093
2-tert-butyl-6-[(6-tert-butyl-3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-diethylsilyl]-4-methylphenol
CID 172523473
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?
The IUPAC name of 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium (CID 162303901) is 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium.
What is the SMILES notation for 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?
The canonical SMILES for 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium is CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2SC(C)=CC2C2C=C(C)SC21.Cl[Ti]Cl.[CH3-].
What is the InChIKey of 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?
The InChIKey is JPFGVEAUWPEDPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38OS2Si.CH3.2ClH.Ti/c1-9-30(10-2,21-12-15(3)11-20(22(21)27)26(6,7)8)25-23-18(13-16(4)28-23)19-14-17(5)29-24(19)25;;;;/h11-14,18-19,23-25,27H,9-10H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2.
What are the key properties of 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?
2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium has a molecular weight of 592.62 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-dien-7-yl)-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium is sourced from PubChem (CID 162303901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).