CID 87188978

C43H52Cl2SiZr-4 — CID 87188978

IUPAC—
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cccc2[cH-]c(C(C)C)cc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H23.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-13(2)17-11-16-9-6-10-18(19(16)12-17)20-14(3)7-5-8-15(20)4;;;;;;/h6-13H,1-5H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMIOZXCJPAZDFRU-UHFFFAOYSA-N
MW759.11 g/mol
LogP13.47
Rot. Bonds3

About CID 87188978

CID 87188978 (PubChem CID 87188978) has the molecular formula C43H52Cl2SiZr-4 and a molecular weight of 759.11 g/mol.

Molecular Properties

Compound NameCID 87188978
PubChem CID87188978
Molecular FormulaC43H52Cl2SiZr-4
Molecular Weight759.11 g/mol
Exact Mass756.23
IUPAC Name—
SMILESCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cccc2[cH-]c(C(C)C)cc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H23.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-13(2)17-11-16-9-6-10-18(19(16)12-17)20-14(3)7-5-8-15(20)4;;;;;;/h6-13H,1-5H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMIOZXCJPAZDFRU-UHFFFAOYSA-N
XLogP13.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.11
LogP ≤ 513.47
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 87188978?
The IUPAC name of CID 87188978 (CID 87188978) is not available.
What is the SMILES notation for CID 87188978?
The canonical SMILES for CID 87188978 is Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cc1cccc(C)c1-c1cccc2[cH-]c(C(C)C)cc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188978?
The InChIKey is MIOZXCJPAZDFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-13(2)17-11-16-9-6-10-18(19(16)12-17)20-14(3)7-5-8-15(20)4;;;;;;/h6-13H,1-5H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188978?
CID 87188978 has a molecular weight of 759.11 g/mol, XLogP of 13.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188978 is sourced from PubChem (CID 87188978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).