CID 87476799

C60H74Cl2SiZr-4 — CID 87476799

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1
InChIInChI=1S/2C29H33.2CH3.2ClH.Si.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;;;;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIYJMSFPSCOYAJB-UHFFFAOYSA-N
MW985.47 g/mol
LogP18.15
Rot. Bonds8

About CID 87476799

CID 87476799 (PubChem CID 87476799) has the molecular formula C60H74Cl2SiZr-4 and a molecular weight of 985.47 g/mol.

Molecular Properties

Compound NameCID 87476799
PubChem CID87476799
Molecular FormulaC60H74Cl2SiZr-4
Molecular Weight985.47 g/mol
Exact Mass982.40
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1
InChIInChI=1S/2C29H33.2CH3.2ClH.Si.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;;;;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyIYJMSFPSCOYAJB-UHFFFAOYSA-N
XLogP18.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.47
LogP ≤ 518.15
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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Frequently Asked Questions

What is the IUPAC name of CID 87476799?
The IUPAC name of CID 87476799 (CID 87476799) is not available.
What is the SMILES notation for CID 87476799?
The canonical SMILES for CID 87476799 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.c1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC34CCC(CC3)C4)[cH-]c2c1.
What is the InChIKey of CID 87476799?
The InChIKey is IYJMSFPSCOYAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33.2CH3.2ClH.Si.Zr/c2*1-2-5-23(6-3-1)24-9-11-25(12-10-24)27-8-4-7-26-17-22(18-28(26)27)20-29-15-13-21(19-29)14-16-29;;;;;;/h2*4,7-12,17-18,21,23H,1-3,5-6,13-16,19-20H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87476799?
CID 87476799 has a molecular weight of 985.47 g/mol, XLogP of 18.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87476799 is sourced from PubChem (CID 87476799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).