CID 173134621

C49H58Cl2SiZr — CID 173134621

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C23H25.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;6,9-16,18H,2-5,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHHYOPSFXYRNBII-UHFFFAOYSA-L
MW837.22 g/mol
LogP16.40
Rot. Bonds6

About CID 173134621

CID 173134621 (PubChem CID 173134621) has the molecular formula C49H58Cl2SiZr and a molecular weight of 837.22 g/mol.

Molecular Properties

Compound NameCID 173134621
PubChem CID173134621
Molecular FormulaC49H58Cl2SiZr
Molecular Weight837.22 g/mol
Exact Mass834.27
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C23H25.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;6,9-16,18H,2-5,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHHYOPSFXYRNBII-UHFFFAOYSA-L
XLogP16.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.22
LogP ≤ 516.40
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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CID 173192859
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CID 173134566
CID 173134566
CID 173088651
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CID 173187176

Frequently Asked Questions

What is the IUPAC name of CID 173134621?
The IUPAC name of CID 173134621 (CID 173134621) is not available.
What is the SMILES notation for CID 173134621?
The canonical SMILES for CID 173134621 is CC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173134621?
The InChIKey is HHYOPSFXYRNBII-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27.C23H25.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-2-17-15-21-9-6-10-22(23(21)16-17)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;6,9-16,18H,2-5,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173134621?
CID 173134621 has a molecular weight of 837.22 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173134621 is sourced from PubChem (CID 173134621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).