CID 87522045

C43H40Cl2SiZr-4 — CID 87522045

IUPAC—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C20H15.2CH3.2ClH.Si.Zr/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h3-14H,2H2,1H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNKSXTDONLJXRCG-UHFFFAOYSA-N
MW747.01 g/mol
LogP12.99
Rot. Bonds3

About CID 87522045

CID 87522045 (PubChem CID 87522045) has the molecular formula C43H40Cl2SiZr-4 and a molecular weight of 747.01 g/mol.

Molecular Properties

Compound NameCID 87522045
PubChem CID87522045
Molecular FormulaC43H40Cl2SiZr-4
Molecular Weight747.01 g/mol
Exact Mass744.13
IUPAC Name—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C20H15.2CH3.2ClH.Si.Zr/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h3-14H,2H2,1H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNKSXTDONLJXRCG-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.01
LogP ≤ 512.99
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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bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
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dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
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CID 87865812
CID 87865812
CID 173161432
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CID 173314324
CID 173314324
CID 87865771
CID 87865771
CID 87935572
CID 87935572
carbanide;methanidyl(dimethyl)silane;bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);zirconium(4+)
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CID 159922030

Frequently Asked Questions

What is the IUPAC name of CID 87522045?
The IUPAC name of CID 87522045 (CID 87522045) is not available.
What is the SMILES notation for CID 87522045?
The canonical SMILES for CID 87522045 is CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87522045?
The InChIKey is NKSXTDONLJXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17.C20H15.2CH3.2ClH.Si.Zr/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h3-14H,2H2,1H3;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87522045?
CID 87522045 has a molecular weight of 747.01 g/mol, XLogP of 12.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87522045 is sourced from PubChem (CID 87522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).