CID 173088105

C62H64Cl2SiZr — CID 173088105

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1
InChIInChI=1S/2C30H29.C2H6Si.2ClH.Zr/c2*1-2-5-25-15-27(9-8-24(25)4-1)28-7-3-6-26-13-23(14-29(26)28)19-30-16-20-10-21(17-30)12-22(11-20)18-30;1-3-2;;;/h2*1-9,13-15,20-22H,10-12,16-19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySNBLQLIARNOTLT-UHFFFAOYSA-L
MW999.41 g/mol
LogP18.44
Rot. Bonds6

About CID 173088105

CID 173088105 (PubChem CID 173088105) has the molecular formula C62H64Cl2SiZr and a molecular weight of 999.41 g/mol.

Molecular Properties

Compound NameCID 173088105
PubChem CID173088105
Molecular FormulaC62H64Cl2SiZr
Molecular Weight999.41 g/mol
Exact Mass996.32
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1
InChIInChI=1S/2C30H29.C2H6Si.2ClH.Zr/c2*1-2-5-25-15-27(9-8-24(25)4-1)28-7-3-6-26-13-23(14-29(26)28)19-30-16-20-10-21(17-30)12-22(11-20)18-30;1-3-2;;;/h2*1-9,13-15,20-22H,10-12,16-19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySNBLQLIARNOTLT-UHFFFAOYSA-L
XLogP18.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.41
LogP ≤ 518.44
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 173088105?
The IUPAC name of CID 173088105 (CID 173088105) is not available.
What is the SMILES notation for CID 173088105?
The canonical SMILES for CID 173088105 is C[Si]C.Cl[Zr+2]Cl.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC56CC7CC(CC(C7)C5)C6)cc34)ccc2c1.
What is the InChIKey of CID 173088105?
The InChIKey is SNBLQLIARNOTLT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H29.C2H6Si.2ClH.Zr/c2*1-2-5-25-15-27(9-8-24(25)4-1)28-7-3-6-26-13-23(14-29(26)28)19-30-16-20-10-21(17-30)12-22(11-20)18-30;1-3-2;;;/h2*1-9,13-15,20-22H,10-12,16-19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088105?
CID 173088105 has a molecular weight of 999.41 g/mol, XLogP of 18.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088105 is sourced from PubChem (CID 173088105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).