CID 159567886

C40H56Cl2SiZr-2 — CID 159567886

IUPAC—
SMILESCC(C)=[Zr+2].CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)C(C)(C)CCC2(C)C.C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C8H13Si.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9,14-17H,10-13H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyALQMFHSUBVAZNX-UHFFFAOYSA-L
MW727.10 g/mol
LogP4.47
Rot. Bonds1

About CID 159567886

CID 159567886 (PubChem CID 159567886) has the molecular formula C40H56Cl2SiZr-2 and a molecular weight of 727.10 g/mol.

Molecular Properties

Compound NameCID 159567886
PubChem CID159567886
Molecular FormulaC40H56Cl2SiZr-2
Molecular Weight727.10 g/mol
Exact Mass724.26
IUPAC Name—
SMILESCC(C)=[Zr+2].CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)C(C)(C)CCC2(C)C.C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C8H13Si.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9,14-17H,10-13H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyALQMFHSUBVAZNX-UHFFFAOYSA-L
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.10
LogP ≤ 54.47
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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Related Compounds

cyclopenta-1,4-dien-1-yl(trimethyl)silane;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
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CID 87763390
CID 87763390
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);dichloro(propan-2-ylidene)hafnium
CID 154409030
CID 158944920
CID 158944920
CID 159815762
CID 159815762
cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride
CID 161248960
cyclopenta-1,4-dien-1-yl(trimethyl)silane;9H-fluoren-9-ide;zirconium(2+)
CID 154431960
2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
CID 157129836
trimethyl-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]silane
CID 156686707
cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride
CID 158868460
cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;diphenylsilylidenezirconium(2+);dichloride
CID 172859865
cyclopenta-1,4-dien-1-yl-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]oxy-dimethylsilane;iron(2+)
CID 50897001

Frequently Asked Questions

What is the IUPAC name of CID 159567886?
The IUPAC name of CID 159567886 (CID 159567886) is not available.
What is the SMILES notation for CID 159567886?
The canonical SMILES for CID 159567886 is CC(C)=[Zr+2].CC1(C)[CH-]CC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)C(C)(C)CCC2(C)C.C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-].
What is the InChIKey of CID 159567886?
The InChIKey is ALQMFHSUBVAZNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C8H13Si.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9,14-17H,10-13H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 159567886?
CID 159567886 has a molecular weight of 727.10 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159567886 is sourced from PubChem (CID 159567886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).