CID 172998975

C49H52Cl2SiZr — CID 172998975

IUPAC—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C26H21.C21H25.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;7-10,12H,11H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLILOCIYTOXARLV-UHFFFAOYSA-L
MW831.17 g/mol
LogP15.30
Rot. Bonds3

About CID 172998975

CID 172998975 (PubChem CID 172998975) has the molecular formula C49H52Cl2SiZr and a molecular weight of 831.17 g/mol.

Molecular Properties

Compound NameCID 172998975
PubChem CID172998975
Molecular FormulaC49H52Cl2SiZr
Molecular Weight831.17 g/mol
Exact Mass828.23
IUPAC Name—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C26H21.C21H25.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;7-10,12H,11H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLILOCIYTOXARLV-UHFFFAOYSA-L
XLogP15.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.17
LogP ≤ 515.30
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_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173072823
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
CID 173190224
CID 173190224
CID 175272464
CID 175272464
CID 173246869
CID 173246869
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
CID 140577424
CID 173098186
CID 173098186
bis(2,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(7-(1H-inden-1-id-2-yl)-1-methylnaphthalene);bis(titanium(2+));dichloride
CID 19078483
CID 172998985
CID 172998985
CID 173178182
CID 173178182

Frequently Asked Questions

What is the IUPAC name of CID 172998975?
The IUPAC name of CID 172998975 (CID 172998975) is not available.
What is the SMILES notation for CID 172998975?
The canonical SMILES for CID 172998975 is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 172998975?
The InChIKey is LILOCIYTOXARLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H21.C21H25.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;7-10,12H,11H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998975?
CID 172998975 has a molecular weight of 831.17 g/mol, XLogP of 15.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998975 is sourced from PubChem (CID 172998975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).