tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)

C51H87O3S3Ti4 — CID 23228869

IUPACtris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)
SMILESC1CCCC1.C1CCCC1.C1CCCC1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.[SH-].[SH-].[SH-].[Ti+3].[Ti].[Ti].[Ti]
InChIInChI=1S/3C12H18O.3C5H10.3H2S.4Ti/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-5-3-1;;;;;;;/h3*5-9,13H,1-4H3;3*1-5H2;3*1H2;;;;/q;;;;;;;;;;;;+3/p-3
InChIKeyTZTSPTSDRFJVRD-UHFFFAOYSA-K
MW1035.92 g/mol
LogP15.95
Rot. Bonds6

About tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)

tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) (PubChem CID 23228869) has the molecular formula C51H87O3S3Ti4 and a molecular weight of 1035.92 g/mol. Its IUPAC name is tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+).

Molecular Properties

Compound Nametris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)
PubChem CID23228869
Molecular FormulaC51H87O3S3Ti4
Molecular Weight1035.92 g/mol
Exact Mass1035.37
IUPAC Nametris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)
SMILESC1CCCC1.C1CCCC1.C1CCCC1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.[SH-].[SH-].[SH-].[Ti+3].[Ti].[Ti].[Ti]
InChIInChI=1S/3C12H18O.3C5H10.3H2S.4Ti/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-5-3-1;;;;;;;/h3*5-9,13H,1-4H3;3*1-5H2;3*1H2;;;;/q;;;;;;;;;;;;+3/p-3
InChIKeyTZTSPTSDRFJVRD-UHFFFAOYSA-K
XLogP15.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.92
LogP ≤ 515.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) 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

bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
2,6-di(propan-2-yl)phenol;silver
CID 174803720
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
dimethylalumane;tris(2,6-di(propan-2-yl)phenol)
CID 173121880
CID 6389258
CID 6389258
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
2-[(1R)-1-cyclobutylethyl]-6-propan-2-ylphenol;ethane
CID 144742888
2-(1-methylsulfanylethyl)-6-propan-2-ylphenol
CID 170547306
2-[bis(2-hydroxyethyl)amino]ethanol;2,6-di(propan-2-yl)phenol;titanium
CID 11210933
2-bromo-6-propan-2-ylphenol
CID 14663965
2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
CID 161375553
2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
CID 55262533

Frequently Asked Questions

What is the IUPAC name of tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)?
The IUPAC name of tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) (CID 23228869) is tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+).
What is the SMILES notation for tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)?
The canonical SMILES for tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) is C1CCCC1.C1CCCC1.C1CCCC1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.[SH-].[SH-].[SH-].[Ti+3].[Ti].[Ti].[Ti].
What is the InChIKey of tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)?
The InChIKey is TZTSPTSDRFJVRD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H18O.3C5H10.3H2S.4Ti/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-2-4-5-3-1;;;;;;;/h3*5-9,13H,1-4H3;3*1-5H2;3*1H2;;;;/q;;;;;;;;;;;;+3/p-3.
What are the key properties of tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)?
tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) has a molecular weight of 1035.92 g/mol, XLogP of 15.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+) is sourced from PubChem (CID 23228869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).