CID 173187788

C38H44Cl2NOSiTi-2 — CID 173187788

IUPAC—
SMILESCl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H25NO.C13H9.C12H11Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h12H,1-11H2,(H2,14,15);1-5,7-8H,9H2;1-10,13H;2*1H;/q;-1;;;;+2/p-3
InChIKeyHQVSCZWBJQIMSG-UHFFFAOYSA-K
MW677.64 g/mol
LogP9.99
Rot. Bonds3

About CID 173187788

CID 173187788 (PubChem CID 173187788) has the molecular formula C38H44Cl2NOSiTi-2 and a molecular weight of 677.64 g/mol.

Molecular Properties

Compound NameCID 173187788
PubChem CID173187788
Molecular FormulaC38H44Cl2NOSiTi-2
Molecular Weight677.64 g/mol
Exact Mass676.21
IUPAC Name—
SMILESCl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H25NO.C13H9.C12H11Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h12H,1-11H2,(H2,14,15);1-5,7-8H,9H2;1-10,13H;2*1H;/q;-1;;;;+2/p-3
InChIKeyHQVSCZWBJQIMSG-UHFFFAOYSA-K
XLogP9.99
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 59.99
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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Frequently Asked Questions

What is the IUPAC name of CID 173187788?
The IUPAC name of CID 173187788 (CID 173187788) is not available.
What is the SMILES notation for CID 173187788?
The canonical SMILES for CID 173187788 is Cl[Ti]Cl.[NH-]C(=O)C1CCCCCCCCCCC1.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173187788?
The InChIKey is HQVSCZWBJQIMSG-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H25NO.C13H9.C12H11Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h12H,1-11H2,(H2,14,15);1-5,7-8H,9H2;1-10,13H;2*1H;/q;-1;;;;+2/p-3.
What are the key properties of CID 173187788?
CID 173187788 has a molecular weight of 677.64 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187788 is sourced from PubChem (CID 173187788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).