CID 173318191

C42H63Cl2O4Si5Zr — CID 173318191

IUPAC—
SMILESC[SiH2]OC(O[SiH2]C)C(C)(C)C1=CC2=C(CCCC2)C1c1ccc([SiH]c2ccc(C3C(C(C)(C)C(O[SiH2]C)O[SiH2]C)=CC4=C3CCCC4)cc2)cc1.Cl[Zr]Cl
InChIInChI=1S/C42H63O4Si5.2ClH.Zr/c1-41(2,39(43-47-5)44-48-6)35-25-29-13-9-11-15-33(29)37(35)27-17-21-31(22-18-27)51-32-23-19-28(20-24-32)38-34-16-12-10-14-30(34)26-36(38)42(3,4)40(45-49-7)46-50-8;;;/h17-26,37-40,51H,9-16,47-50H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyDCRPKFVSBNSVRZ-UHFFFAOYSA-L
MW934.52 g/mol
LogP7.54
Rot. Bonds16

About CID 173318191

CID 173318191 (PubChem CID 173318191) has the molecular formula C42H63Cl2O4Si5Zr and a molecular weight of 934.52 g/mol.

Molecular Properties

Compound NameCID 173318191
PubChem CID173318191
Molecular FormulaC42H63Cl2O4Si5Zr
Molecular Weight934.52 g/mol
Exact Mass931.20
IUPAC Name—
SMILESC[SiH2]OC(O[SiH2]C)C(C)(C)C1=CC2=C(CCCC2)C1c1ccc([SiH]c2ccc(C3C(C(C)(C)C(O[SiH2]C)O[SiH2]C)=CC4=C3CCCC4)cc2)cc1.Cl[Zr]Cl
InChIInChI=1S/C42H63O4Si5.2ClH.Zr/c1-41(2,39(43-47-5)44-48-6)35-25-29-13-9-11-15-33(29)37(35)27-17-21-31(22-18-27)51-32-23-19-28(20-24-32)38-34-16-12-10-14-30(34)26-36(38)42(3,4)40(45-49-7)46-50-8;;;/h17-26,37-40,51H,9-16,47-50H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyDCRPKFVSBNSVRZ-UHFFFAOYSA-L
XLogP7.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173318191?
The IUPAC name of CID 173318191 (CID 173318191) is not available.
What is the SMILES notation for CID 173318191?
The canonical SMILES for CID 173318191 is C[SiH2]OC(O[SiH2]C)C(C)(C)C1=CC2=C(CCCC2)C1c1ccc([SiH]c2ccc(C3C(C(C)(C)C(O[SiH2]C)O[SiH2]C)=CC4=C3CCCC4)cc2)cc1.Cl[Zr]Cl.
What is the InChIKey of CID 173318191?
The InChIKey is DCRPKFVSBNSVRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H63O4Si5.2ClH.Zr/c1-41(2,39(43-47-5)44-48-6)35-25-29-13-9-11-15-33(29)37(35)27-17-21-31(22-18-27)51-32-23-19-28(20-24-32)38-34-16-12-10-14-30(34)26-36(38)42(3,4)40(45-49-7)46-50-8;;;/h17-26,37-40,51H,9-16,47-50H2,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 173318191?
CID 173318191 has a molecular weight of 934.52 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173318191 is sourced from PubChem (CID 173318191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).