CID 173230196

C40H44Cl2SiZr — CID 173230196

IUPAC—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C28H37.C12H7Si.2ClH.Zr/c1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-11,13-18H,12H2,1-9H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBARCAZWSBZRXNY-UHFFFAOYSA-L
MW715.01 g/mol
LogP3.46
Rot. Bonds3

About CID 173230196

CID 173230196 (PubChem CID 173230196) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 173230196
PubChem CID173230196
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C28H37.C12H7Si.2ClH.Zr/c1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-11,13-18H,12H2,1-9H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBARCAZWSBZRXNY-UHFFFAOYSA-L
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.01
LogP ≤ 53.46
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 173230094
CID 173230094
CID 87866800
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Frequently Asked Questions

What is the IUPAC name of CID 173230196?
The IUPAC name of CID 173230196 (CID 173230196) is not available.
What is the SMILES notation for CID 173230196?
The canonical SMILES for CID 173230196 is Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173230196?
The InChIKey is BARCAZWSBZRXNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H37.C12H7Si.2ClH.Zr/c1-18(2)12-20-13-21-11-10-19(3)26(25(21)14-20)22-15-23(27(4,5)6)17-24(16-22)28(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-11,13-18H,12H2,1-9H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173230196?
CID 173230196 has a molecular weight of 715.01 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173230196 is sourced from PubChem (CID 173230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).