CID 173187682

C34H41Cl2NOSiTi-2 — CID 173187682

IUPAC—
SMILESCl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H25NO.C12H10Si.C9H7.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h12H,1-11H2,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+2/p-3
InChIKeyQKSAHVTYYGVGIM-UHFFFAOYSA-K
MW626.57 g/mol
LogP9.76
Rot. Bonds3

About CID 173187682

CID 173187682 (PubChem CID 173187682) has the molecular formula C34H41Cl2NOSiTi-2 and a molecular weight of 626.57 g/mol.

Molecular Properties

Compound NameCID 173187682
PubChem CID173187682
Molecular FormulaC34H41Cl2NOSiTi-2
Molecular Weight626.57 g/mol
Exact Mass625.18
IUPAC Name—
SMILESCl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H25NO.C12H10Si.C9H7.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h12H,1-11H2,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+2/p-3
InChIKeyQKSAHVTYYGVGIM-UHFFFAOYSA-K
XLogP9.76
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 59.76
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

CID 173187926
CID 173187926
CID 173222132
CID 173222132
tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium
CID 18780984
CID 173188423
CID 173188423
CID 173187695
CID 173187695
CID 173187713
CID 173187713
CID 173267567
CID 173267567
CID 173237214
CID 173237214
CID 173187790
CID 173187790
CID 158657616
CID 158657616
CID 173188189
CID 173188189
CID 173188215
CID 173188215

Frequently Asked Questions

What is the IUPAC name of CID 173187682?
The IUPAC name of CID 173187682 (CID 173187682) is not available.
What is the SMILES notation for CID 173187682?
The canonical SMILES for CID 173187682 is Cl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187682?
The InChIKey is QKSAHVTYYGVGIM-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H25NO.C12H10Si.C9H7.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h12H,1-11H2,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+2/p-3.
What are the key properties of CID 173187682?
CID 173187682 has a molecular weight of 626.57 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187682 is sourced from PubChem (CID 173187682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).