carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane

C22H32Cl2N2SiTi-2 — CID 58634315

IUPACcarbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane
SMILESC[Si](C)(C1C[C@H](c2ccccc2)C2C=CC=CC21)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C21H29N2Si.CH3.2ClH.Ti/c1-24(2,23-14-12-22-13-15-23)21-16-20(17-8-4-3-5-9-17)18-10-6-7-11-19(18)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18?,19?,20-,21?;;;;/m1..../s1
InChIKeyIYGNEXUUULVPFC-RPIACTKVSA-L
MW471.37 g/mol
LogP6.62
Rot. Bonds3

About carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane

carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane (PubChem CID 58634315) has the molecular formula C22H32Cl2N2SiTi-2 and a molecular weight of 471.37 g/mol. Its IUPAC name is carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane.

Molecular Properties

Compound Namecarbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane
PubChem CID58634315
Molecular FormulaC22H32Cl2N2SiTi-2
Molecular Weight471.37 g/mol
Exact Mass470.12
IUPAC Namecarbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane
SMILESC[Si](C)(C1C[C@H](c2ccccc2)C2C=CC=CC21)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C21H29N2Si.CH3.2ClH.Ti/c1-24(2,23-14-12-22-13-15-23)21-16-20(17-8-4-3-5-9-17)18-10-6-7-11-19(18)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18?,19?,20-,21?;;;;/m1..../s1
InChIKeyIYGNEXUUULVPFC-RPIACTKVSA-L
XLogP6.62
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-(3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-piperazin-1-ylsilane
CID 76843788
carbanide;dichlorotitanium;(1S)-3-[dimethyl(piperazin-4-id-1-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine
CID 58634731
dimethyl-(3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-(1,3,5-triazinan-1-yl)silane
CID 76843825
carbanide;dichlorozirconium(2+);(1,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)-dimethyl-(3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silane
CID 162298306
(1S,3aS,7aR)-3-[dimethyl(phenazin-10-id-5-yl)silyl]-N,N-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-amine;carbanide;dichlorotitanium
CID 58634175
dimethyl-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-piperazin-1-ylsilane
CID 58634122
1-aza-3,5-diazanidacyclohex-1-yl-[(3S)-3-benzyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
CID 58634677
carbanide;dichlorotitanium;(6-ethyl-4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-7-yl)-dimethyl-piperazin-4-id-1-ylsilane
CID 58634863
1-ethyl-2-phenyl-2,3,3a,7a-tetrahydro-1H-indene
CID 21095473
trimethyl-[methyl-[(1S,2R)-2-phenylcyclopropyl]-trimethylsilyloxysilyl]oxysilane
CID 102422598
carbanide;dichlorozirconium(2+);(1,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)-(4,7-dimethyl-2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilane
CID 162286836
2-phenyl-1-propyl-2,3,3a,7a-tetrahydro-1H-indene
CID 21095760

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane?
The IUPAC name of carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane (CID 58634315) is carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane.
What is the SMILES notation for carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane?
The canonical SMILES for carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane is C[Si](C)(C1C[C@H](c2ccccc2)C2C=CC=CC21)N1CC[N-]CC1.Cl[Ti]Cl.[CH3-].
What is the InChIKey of carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane?
The InChIKey is IYGNEXUUULVPFC-RPIACTKVSA-L. The full InChI is InChI=1S/C21H29N2Si.CH3.2ClH.Ti/c1-24(2,23-14-12-22-13-15-23)21-16-20(17-8-4-3-5-9-17)18-10-6-7-11-19(18)21;;;;/h3-11,18-21H,12-16H2,1-2H3;1H3;2*1H;/q2*-1;;;+2/p-2/t18?,19?,20-,21?;;;;/m1..../s1.
What are the key properties of carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane?
carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane has a molecular weight of 471.37 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorotitanium;dimethyl-[(3S)-3-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-piperazin-4-id-1-ylsilane is sourced from PubChem (CID 58634315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).