CID 87188363

C49H59Cl2NSiZr-4 — CID 87188363

IUPAC—
SMILESCC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H33.C17H18N.2CH3.2ClH.Si.Zr/c1-20-16-24-18-23(21-8-12-25(13-9-21)29(2,3)4)19-28(27(24)17-20)22-10-14-26(15-11-22)30(5,6)7;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h8-19H,1-7H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMURSTECMBQQGIV-UHFFFAOYSA-N
MW852.23 g/mol
LogP14.26
Rot. Bonds4

About CID 87188363

CID 87188363 (PubChem CID 87188363) has the molecular formula C49H59Cl2NSiZr-4 and a molecular weight of 852.23 g/mol.

Molecular Properties

Compound NameCID 87188363
PubChem CID87188363
Molecular FormulaC49H59Cl2NSiZr-4
Molecular Weight852.23 g/mol
Exact Mass849.29
IUPAC Name—
SMILESCC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H33.C17H18N.2CH3.2ClH.Si.Zr/c1-20-16-24-18-23(21-8-12-25(13-9-21)29(2,3)4)19-28(27(24)17-20)22-10-14-26(15-11-22)30(5,6)7;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h8-19H,1-7H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMURSTECMBQQGIV-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.23
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87631904
CID 87188519
CID 87188519
CID 87508781
CID 87508781
CID 87188273
CID 87188273
6-tert-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;dichlorozirconium
CID 154443502
CID 87188198
CID 87188198
CID 87633136
CID 87633136
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
CID 87188626
CID 87188626
CID 87188978
CID 87188978
CID 87188427
CID 87188427

Frequently Asked Questions

What is the IUPAC name of CID 87188363?
The IUPAC name of CID 87188363 (CID 87188363) is not available.
What is the SMILES notation for CID 87188363?
The canonical SMILES for CID 87188363 is CC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188363?
The InChIKey is MURSTECMBQQGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33.C17H18N.2CH3.2ClH.Si.Zr/c1-20-16-24-18-23(21-8-12-25(13-9-21)29(2,3)4)19-28(27(24)17-20)22-10-14-26(15-11-22)30(5,6)7;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h8-19H,1-7H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188363?
CID 87188363 has a molecular weight of 852.23 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188363 is sourced from PubChem (CID 87188363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).