CID 87979894

C32H40Cl2OSiTi-3 — CID 87979894

IUPAC—
SMILESC=[Ti].CC(C)(C)C1=[C-]CC=C1.Cc1c(C)c(O)c(C)c([Si])c1C.Cl.Cl.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C10H13OSi.C9H13.2C6H5.CH2.2ClH.Ti/c1-5-6(2)9(11)8(4)10(12)7(5)3;1-9(2,3)8-6-4-5-7-8;2*1-2-4-6-5-3-1;;;;/h11H,1-4H3;4,6H,5H2,1-3H3;2*1-5H;1H2;2*1H;/q;3*-1;;;;
InChIKeyRRPLBCCIIMJWFG-UHFFFAOYSA-N
MW587.53 g/mol
LogP7.92
Rot. Bonds

About CID 87979894

CID 87979894 (PubChem CID 87979894) has the molecular formula C32H40Cl2OSiTi-3 and a molecular weight of 587.53 g/mol.

Molecular Properties

Compound NameCID 87979894
PubChem CID87979894
Molecular FormulaC32H40Cl2OSiTi-3
Molecular Weight587.53 g/mol
Exact Mass586.17
IUPAC Name—
SMILESC=[Ti].CC(C)(C)C1=[C-]CC=C1.Cc1c(C)c(O)c(C)c([Si])c1C.Cl.Cl.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C10H13OSi.C9H13.2C6H5.CH2.2ClH.Ti/c1-5-6(2)9(11)8(4)10(12)7(5)3;1-9(2,3)8-6-4-5-7-8;2*1-2-4-6-5-3-1;;;;/h11H,1-4H3;4,6H,5H2,1-3H3;2*1-5H;1H2;2*1H;/q;3*-1;;;;
InChIKeyRRPLBCCIIMJWFG-UHFFFAOYSA-N
XLogP7.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 57.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 87979894?
The IUPAC name of CID 87979894 (CID 87979894) is not available.
What is the SMILES notation for CID 87979894?
The canonical SMILES for CID 87979894 is C=[Ti].CC(C)(C)C1=[C-]CC=C1.Cc1c(C)c(O)c(C)c([Si])c1C.Cl.Cl.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of CID 87979894?
The InChIKey is RRPLBCCIIMJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13OSi.C9H13.2C6H5.CH2.2ClH.Ti/c1-5-6(2)9(11)8(4)10(12)7(5)3;1-9(2,3)8-6-4-5-7-8;2*1-2-4-6-5-3-1;;;;/h11H,1-4H3;4,6H,5H2,1-3H3;2*1-5H;1H2;2*1H;/q;3*-1;;;;.
What are the key properties of CID 87979894?
CID 87979894 has a molecular weight of 587.53 g/mol, XLogP of 7.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87979894 is sourced from PubChem (CID 87979894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).