CID 87188273

C32H41Cl2NSiZr-4 — CID 87188273

IUPAC—
SMILESCC1=C2[C-]=C(C(C)C)C=C2N(C)C1C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C17H15.C13H18N.2CH3.2ClH.Si.Zr/c1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-8(2)11-6-12-9(3)10(4)14(5)13(12)7-11;;;;;;/h3-11H,1-2H3;7-8,10H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyGAMSUHVOFHQHNF-UHFFFAOYSA-N
MW629.90 g/mol
LogP9.12
Rot. Bonds2

About CID 87188273

CID 87188273 (PubChem CID 87188273) has the molecular formula C32H41Cl2NSiZr-4 and a molecular weight of 629.90 g/mol.

Molecular Properties

Compound NameCID 87188273
PubChem CID87188273
Molecular FormulaC32H41Cl2NSiZr-4
Molecular Weight629.90 g/mol
Exact Mass627.15
IUPAC Name—
SMILESCC1=C2[C-]=C(C(C)C)C=C2N(C)C1C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C17H15.C13H18N.2CH3.2ClH.Si.Zr/c1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-8(2)11-6-12-9(3)10(4)14(5)13(12)7-11;;;;;;/h3-11H,1-2H3;7-8,10H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyGAMSUHVOFHQHNF-UHFFFAOYSA-N
XLogP9.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.90
LogP ≤ 59.12
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

CID 87189259
CID 87189259
CID 87142215
CID 87142215
CID 87188198
CID 87188198
CID 87188837
CID 87188837
CID 87188363
CID 87188363
CID 87188978
CID 87188978
CID 87847348
CID 87847348
CID 87188409
CID 87188409
CID 87188856
CID 87188856
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 87189232
CID 87189232
CID 87188683
CID 87188683

Frequently Asked Questions

What is the IUPAC name of CID 87188273?
The IUPAC name of CID 87188273 (CID 87188273) is not available.
What is the SMILES notation for CID 87188273?
The canonical SMILES for CID 87188273 is CC1=C2[C-]=C(C(C)C)C=C2N(C)C1C.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188273?
The InChIKey is GAMSUHVOFHQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15.C13H18N.2CH3.2ClH.Si.Zr/c1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;1-8(2)11-6-12-9(3)10(4)14(5)13(12)7-11;;;;;;/h3-11H,1-2H3;7-8,10H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188273?
CID 87188273 has a molecular weight of 629.90 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188273 is sourced from PubChem (CID 87188273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).