CID 87703413

C60H49Cl2SiZr-3 — CID 87703413

IUPAC—
SMILESCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-2-9-19-14-15-21-16-22(18-10-5-3-6-11-18)17-23(21)24(19)20-12-7-4-8-13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*3-8,10-17H,2,9H2,1H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyXRYMKRIRWKKNJC-UHFFFAOYSA-L
MW960.27 g/mol
LogP16.19
Rot. Bonds8

About CID 87703413

CID 87703413 (PubChem CID 87703413) has the molecular formula C60H49Cl2SiZr-3 and a molecular weight of 960.27 g/mol.

Molecular Properties

Compound NameCID 87703413
PubChem CID87703413
Molecular FormulaC60H49Cl2SiZr-3
Molecular Weight960.27 g/mol
Exact Mass957.20
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-2-9-19-14-15-21-16-22(18-10-5-3-6-11-18)17-23(21)24(19)20-12-7-4-8-13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*3-8,10-17H,2,9H2,1H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyXRYMKRIRWKKNJC-UHFFFAOYSA-L
XLogP16.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.27
LogP ≤ 516.19
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 87702832
CID 87702832
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CID 87702346
CID 87703181
CID 87703181
CID 87702665
CID 87702665
CID 87866649
CID 87866649
CID 87702997
CID 87702997
CID 87703609
CID 87703609
CID 87702663
CID 87702663
CID 87866237
CID 87866237
CID 87703286
CID 87703286
CID 87866725
CID 87866725

Frequently Asked Questions

What is the IUPAC name of CID 87703413?
The IUPAC name of CID 87703413 (CID 87703413) is not available.
What is the SMILES notation for CID 87703413?
The canonical SMILES for CID 87703413 is CCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CCCc1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703413?
The InChIKey is XRYMKRIRWKKNJC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H21.C12H7Si.2ClH.Zr/c2*1-2-9-19-14-15-21-16-22(18-10-5-3-6-11-18)17-23(21)24(19)20-12-7-4-8-13-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*3-8,10-17H,2,9H2,1H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703413?
CID 87703413 has a molecular weight of 960.27 g/mol, XLogP of 16.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703413 is sourced from PubChem (CID 87703413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).