carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)

C18H25Cl3STi — CID 162285284

IUPACcarbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)
SMILESCC1=C(c2ccccc2)SC2C(C)C(C)C(C)C12.Cl[Ti+](Cl)Cl.[CH3-]
InChIInChI=1S/C17H22S.CH3.3ClH.Ti/c1-10-11(2)15-13(4)16(18-17(15)12(10)3)14-8-6-5-7-9-14;;;;;/h5-12,15,17H,1-4H3;1H3;3*1H;/q;-1;;;;+4/p-3
InChIKeyKZOKMFGYDGBSOI-UHFFFAOYSA-K
MW427.69 g/mol
LogP7.59
Rot. Bonds1

About carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)

carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) (PubChem CID 162285284) has the molecular formula C18H25Cl3STi and a molecular weight of 427.69 g/mol. Its IUPAC name is carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+).

Molecular Properties

Compound Namecarbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)
PubChem CID162285284
Molecular FormulaC18H25Cl3STi
Molecular Weight427.69 g/mol
Exact Mass426.02
IUPAC Namecarbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)
SMILESCC1=C(c2ccccc2)SC2C(C)C(C)C(C)C12.Cl[Ti+](Cl)Cl.[CH3-]
InChIInChI=1S/C17H22S.CH3.3ClH.Ti/c1-10-11(2)15-13(4)16(18-17(15)12(10)3)14-8-6-5-7-9-14;;;;;/h5-12,15,17H,1-4H3;1H3;3*1H;/q;-1;;;;+4/p-3
InChIKeyKZOKMFGYDGBSOI-UHFFFAOYSA-K
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4-trimethylcyclobutyl)methylbenzene
CID 90929124
1,3-dibenzyl-2-methyl-4,5-diphenyl-2H-imidazole
CID 174979236
6-benzyl-5-methyl-6H-1,3,4-thiadiazin-2-amine
CID 45097601
carbanide;[(2,3-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethylsilyl]-phenylazanide;titanium(4+)
CID 140787560
1,1'-biphenyl;2-chloro-3-methyloxirane
CID 174592188
benzene;1,1'-biphenyl;ethane
CID 158550617
beryllium;1,1'-biphenyl;hydride
CID 173156439
potassium;1,1'-biphenyl;carbanide
CID 144916134
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
1-chloro-4-phenyl-2,3-dihydrophthalazine
CID 118601774
bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium
CID 23229865
1,1'-biphenyl;toluene
CID 18366440

Frequently Asked Questions

What is the IUPAC name of carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)?
The IUPAC name of carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) (CID 162285284) is carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+).
What is the SMILES notation for carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)?
The canonical SMILES for carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) is CC1=C(c2ccccc2)SC2C(C)C(C)C(C)C12.Cl[Ti+](Cl)Cl.[CH3-].
What is the InChIKey of carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)?
The InChIKey is KZOKMFGYDGBSOI-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H22S.CH3.3ClH.Ti/c1-10-11(2)15-13(4)16(18-17(15)12(10)3)14-8-6-5-7-9-14;;;;;/h5-12,15,17H,1-4H3;1H3;3*1H;/q;-1;;;;+4/p-3.
What are the key properties of carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+)?
carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) has a molecular weight of 427.69 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3,4,5,6-tetramethyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophene;trichlorotitanium(1+) is sourced from PubChem (CID 162285284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).