CID 87633136

C48H62Cl2SiZr-4 — CID 87633136

IUPAC—
SMILESCCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C25H31.C21H23.2CH3.2ClH.Si.Zr/c1-6-7-9-18(2)21-16-20-10-8-11-23(24(20)17-21)19-12-14-22(15-13-19)25(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;;;;;;/h8,10-18H,6-7,9H2,1-5H3;6-13H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyPRELTYSPMUUFMI-UHFFFAOYSA-N
MW829.24 g/mol
LogP15.32
Rot. Bonds6

About CID 87633136

CID 87633136 (PubChem CID 87633136) has the molecular formula C48H62Cl2SiZr-4 and a molecular weight of 829.24 g/mol.

Molecular Properties

Compound NameCID 87633136
PubChem CID87633136
Molecular FormulaC48H62Cl2SiZr-4
Molecular Weight829.24 g/mol
Exact Mass826.31
IUPAC Name—
SMILESCCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C25H31.C21H23.2CH3.2ClH.Si.Zr/c1-6-7-9-18(2)21-16-20-10-8-11-23(24(20)17-21)19-12-14-22(15-13-19)25(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;;;;;;/h8,10-18H,6-7,9H2,1-5H3;6-13H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyPRELTYSPMUUFMI-UHFFFAOYSA-N
XLogP15.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 515.32
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 87633136?
The IUPAC name of CID 87633136 (CID 87633136) is not available.
What is the SMILES notation for CID 87633136?
The canonical SMILES for CID 87633136 is CCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc(-c2ccc(C(C)(C)C)cc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87633136?
The InChIKey is PRELTYSPMUUFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31.C21H23.2CH3.2ClH.Si.Zr/c1-6-7-9-18(2)21-16-20-10-8-11-23(24(20)17-21)19-12-14-22(15-13-19)25(3,4)5;1-14-10-17-11-15(2)13-20(17)19(12-14)16-6-8-18(9-7-16)21(3,4)5;;;;;;/h8,10-18H,6-7,9H2,1-5H3;6-13H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87633136?
CID 87633136 has a molecular weight of 829.24 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87633136 is sourced from PubChem (CID 87633136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).