CID 173269010

C43H54NSiZr — CID 173269010

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.[NH-]C1CCCCCCCCC1.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C10H20N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-10-8-6-4-2-1-3-5-7-9-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;10-11H,1-9H2;6H,1-4H3;/q;;2*-1;+2
InChIKeyQCIOLKHDNHPEGD-UHFFFAOYSA-N
MW704.22 g/mol
LogP11.08
Rot. Bonds3

About CID 173269010

CID 173269010 (PubChem CID 173269010) has the molecular formula C43H54NSiZr and a molecular weight of 704.22 g/mol.

Molecular Properties

Compound NameCID 173269010
PubChem CID173269010
Molecular FormulaC43H54NSiZr
Molecular Weight704.22 g/mol
Exact Mass702.31
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.[NH-]C1CCCCCCCCC1.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C10H20N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-10-8-6-4-2-1-3-5-7-9-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;10-11H,1-9H2;6H,1-4H3;/q;;2*-1;+2
InChIKeyQCIOLKHDNHPEGD-UHFFFAOYSA-N
XLogP11.08
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Frequently Asked Questions

What is the IUPAC name of CID 173269010?
The IUPAC name of CID 173269010 (CID 173269010) is not available.
What is the SMILES notation for CID 173269010?
The canonical SMILES for CID 173269010 is CC1=[C-]C(C)C(C)=C1C.[NH-]C1CCCCCCCCC1.[Zr+2].c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173269010?
The InChIKey is QCIOLKHDNHPEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.C12H10.C10H20N.C9H13.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-10-8-6-4-2-1-3-5-7-9-10;1-6-5-7(2)9(4)8(6)3;/h1-10,13H;1-10H;10-11H,1-9H2;6H,1-4H3;/q;;2*-1;+2.
What are the key properties of CID 173269010?
CID 173269010 has a molecular weight of 704.22 g/mol, XLogP of 11.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173269010 is sourced from PubChem (CID 173269010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).