CID 87188426

C49H46Cl2SiZr-4 — CID 87188426

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4c3ccc3ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C25H19.C22H19.2CH3.2ClH.Si.Zr/c1-16-14-24-17(2)10-12-23(25(24)15-16)21-9-5-8-20-19-7-4-3-6-18(19)11-13-22(20)21;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h3-15H,1-2H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNDLNDGMSEUFNPK-UHFFFAOYSA-N
MW825.12 g/mol
LogP15.01
Rot. Bonds3

About CID 87188426

CID 87188426 (PubChem CID 87188426) has the molecular formula C49H46Cl2SiZr-4 and a molecular weight of 825.12 g/mol.

Molecular Properties

Compound NameCID 87188426
PubChem CID87188426
Molecular FormulaC49H46Cl2SiZr-4
Molecular Weight825.12 g/mol
Exact Mass822.18
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4c3ccc3ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C25H19.C22H19.2CH3.2ClH.Si.Zr/c1-16-14-24-17(2)10-12-23(25(24)15-16)21-9-5-8-20-19-7-4-3-6-18(19)11-13-22(20)21;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h3-15H,1-2H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNDLNDGMSEUFNPK-UHFFFAOYSA-N
XLogP15.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 515.01
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 87188409
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CID 87188940
CID 87188487
CID 87188487
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CID 87508781
CID 87188856
CID 87188856
1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
CID 158823228
1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
CID 87421410
CID 87142411
CID 87142411
CID 87188978
CID 87188978
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

Frequently Asked Questions

What is the IUPAC name of CID 87188426?
The IUPAC name of CID 87188426 (CID 87188426) is not available.
What is the SMILES notation for CID 87188426?
The canonical SMILES for CID 87188426 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3cccc4c3ccc3ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188426?
The InChIKey is NDLNDGMSEUFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19.C22H19.2CH3.2ClH.Si.Zr/c1-16-14-24-17(2)10-12-23(25(24)15-16)21-9-5-8-20-19-7-4-3-6-18(19)11-13-22(20)21;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;;;;;;/h3-15H,1-2H3;3-15H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188426?
CID 87188426 has a molecular weight of 825.12 g/mol, XLogP of 15.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188426 is sourced from PubChem (CID 87188426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).