CID 173188188

C37H44Cl2NOSiZr — CID 173188188

IUPAC—
SMILESCCCCCCCCCCCC([NH-])=O.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H25NO.C12H11Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);1-10,13H;2*1H;/q-1;;;;;+4/p-3
InChIKeyVCRTUCJKHNYBAQ-UHFFFAOYSA-K
MW708.98 g/mol
LogP9.99
Rot. Bonds12

About CID 173188188

CID 173188188 (PubChem CID 173188188) has the molecular formula C37H44Cl2NOSiZr and a molecular weight of 708.98 g/mol.

Molecular Properties

Compound NameCID 173188188
PubChem CID173188188
Molecular FormulaC37H44Cl2NOSiZr
Molecular Weight708.98 g/mol
Exact Mass706.16
IUPAC Name—
SMILESCCCCCCCCCCCC([NH-])=O.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H25NO.C12H11Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);1-10,13H;2*1H;/q-1;;;;;+4/p-3
InChIKeyVCRTUCJKHNYBAQ-UHFFFAOYSA-K
XLogP9.99
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.98
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 173188188 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

CID 173188085
CID 173188085
CID 173188127
CID 173188127
CID 173188343
CID 173188343
CID 173187653
CID 173187653
CID 173187991
CID 173187991
CID 173188455
CID 173188455
CID 173187788
CID 173187788
CID 173227716
CID 173227716
CID 173222550
CID 173222550
CID 154493054
CID 154493054
CID 173226231
CID 173226231
CID 173188170
CID 173188170

Frequently Asked Questions

What is the IUPAC name of CID 173188188?
The IUPAC name of CID 173188188 (CID 173188188) is not available.
What is the SMILES notation for CID 173188188?
The canonical SMILES for CID 173188188 is CCCCCCCCCCCC([NH-])=O.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173188188?
The InChIKey is VCRTUCJKHNYBAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H25NO.C12H11Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);1-10,13H;2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173188188?
CID 173188188 has a molecular weight of 708.98 g/mol, XLogP of 9.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188188 is sourced from PubChem (CID 173188188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).