CID 87399691

C56H66Cl2SiZr-4 — CID 87399691

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C28H31.C26H27.2CH3.2ClH.Si.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;;;;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCTLCWXGFBZLEPE-UHFFFAOYSA-N
MW929.36 g/mol
LogP16.18
Rot. Bonds5

About CID 87399691

CID 87399691 (PubChem CID 87399691) has the molecular formula C56H66Cl2SiZr-4 and a molecular weight of 929.36 g/mol.

Molecular Properties

Compound NameCID 87399691
PubChem CID87399691
Molecular FormulaC56H66Cl2SiZr-4
Molecular Weight929.36 g/mol
Exact Mass926.34
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C28H31.C26H27.2CH3.2ClH.Si.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;;;;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCTLCWXGFBZLEPE-UHFFFAOYSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.36
LogP ≤ 516.18
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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Related Compounds

dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158262342
CID 87675020
CID 87675020
CID 173133607
CID 173133607
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;4,8,8,9-tetramethyl-3-aza-8-silatricyclo[5.1.1.02,6]nona-1(9),2,4,6-tetraene;zirconium(3+);dichloride
CID 173072825
1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;8,8,9-trimethyl-3-thia-8-silatricyclo[5.1.1.02,6]nona-1(9),2(6),4-triene;zirconium(3+);dichloride
CID 173072787
CID 87508781
CID 87508781
CID 87474178
CID 87474178
CID 173133407
CID 173133407
CID 87674428
CID 87674428
dimethylsilylidenezirconium(2+);1-[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158781544
CID 87631904
CID 87631904
CID 87935490
CID 87935490

Frequently Asked Questions

What is the IUPAC name of CID 87399691?
The IUPAC name of CID 87399691 (CID 87399691) is not available.
What is the SMILES notation for CID 87399691?
The canonical SMILES for CID 87399691 is CC(C)c1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87399691?
The InChIKey is CTLCWXGFBZLEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31.C26H27.2CH3.2ClH.Si.Zr/c1-18(2)24-13-23-4-3-5-26(27(23)14-24)22-6-8-25(9-7-22)28-15-19-10-20(16-28)12-21(11-19)17-28;1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;;;;;;/h3-9,13-14,18-21H,10-12,15-17H2,1-2H3;2-10,18-20H,11-16H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87399691?
CID 87399691 has a molecular weight of 929.36 g/mol, XLogP of 16.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87399691 is sourced from PubChem (CID 87399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).