CID 87473320

C60H78Cl2SiZr-4 — CID 87473320

IUPAC—
SMILESCc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H35.2CH3.2ClH.Si.Zr/c2*1-21-16-27-19-23(18-22-8-4-2-5-9-22)20-29(27)28(17-21)26-14-12-25(13-15-26)24-10-6-3-7-11-24;;;;;;/h2*12-17,19-20,22,24H,2-11,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZADHDPUWCIVNIG-UHFFFAOYSA-N
MW989.50 g/mol
LogP18.77
Rot. Bonds8

About CID 87473320

CID 87473320 (PubChem CID 87473320) has the molecular formula C60H78Cl2SiZr-4 and a molecular weight of 989.50 g/mol.

Molecular Properties

Compound NameCID 87473320
PubChem CID87473320
Molecular FormulaC60H78Cl2SiZr-4
Molecular Weight989.50 g/mol
Exact Mass986.43
IUPAC Name—
SMILESCc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H35.2CH3.2ClH.Si.Zr/c2*1-21-16-27-19-23(18-22-8-4-2-5-9-22)20-29(27)28(17-21)26-14-12-25(13-15-26)24-10-6-3-7-11-24;;;;;;/h2*12-17,19-20,22,24H,2-11,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZADHDPUWCIVNIG-UHFFFAOYSA-N
XLogP18.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.50
LogP ≤ 518.77
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 87473320?
The IUPAC name of CID 87473320 (CID 87473320) is not available.
What is the SMILES notation for CID 87473320?
The canonical SMILES for CID 87473320 is Cc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cc1cc(-c2ccc(C3CCCCC3)cc2)c2cc(CC3CCCCC3)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87473320?
The InChIKey is ZADHDPUWCIVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35.2CH3.2ClH.Si.Zr/c2*1-21-16-27-19-23(18-22-8-4-2-5-9-22)20-29(27)28(17-21)26-14-12-25(13-15-26)24-10-6-3-7-11-24;;;;;;/h2*12-17,19-20,22,24H,2-11,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87473320?
CID 87473320 has a molecular weight of 989.50 g/mol, XLogP of 18.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87473320 is sourced from PubChem (CID 87473320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).