CID 87215055

C50H58Cl2Zr-4 — CID 87215055

IUPAC—
SMILESC=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C2(C)CCCCC2)=C1.Cl.Cl.[CH3-].[c-]1ccc2ccccc2c1
InChIInChI=1S/C25H25.C13H19.C10H7.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-6-10-8-4-3-7-9(10)5-1;;;;;/h8-12H,7H2,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;1-3,5-8H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyLXYKPWXMKOTVSD-UHFFFAOYSA-N
MW821.14 g/mol
LogP14.24
Rot. Bonds1

About CID 87215055

CID 87215055 (PubChem CID 87215055) has the molecular formula C50H58Cl2Zr-4 and a molecular weight of 821.14 g/mol.

Molecular Properties

Compound NameCID 87215055
PubChem CID87215055
Molecular FormulaC50H58Cl2Zr-4
Molecular Weight821.14 g/mol
Exact Mass818.30
IUPAC Name—
SMILESC=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C2(C)CCCCC2)=C1.Cl.Cl.[CH3-].[c-]1ccc2ccccc2c1
InChIInChI=1S/C25H25.C13H19.C10H7.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-6-10-8-4-3-7-9(10)5-1;;;;;/h8-12H,7H2,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;1-3,5-8H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyLXYKPWXMKOTVSD-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.14
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 87215054
CID 87215054
CID 87449271
CID 87449271
CID 87502695
CID 87502695
CID 87449199
CID 87449199
CID 87448498
CID 87448498
CID 87448034
CID 87448034
CID 87448803
CID 87448803
carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;2H-naphthalen-2-ide;dihydrochloride
CID 87215131
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87215052
CID 140540171
CID 140540171
CID 140540298
CID 140540298
CID 158856446
CID 158856446

Frequently Asked Questions

What is the IUPAC name of CID 87215055?
The IUPAC name of CID 87215055 (CID 87215055) is not available.
What is the SMILES notation for CID 87215055?
The canonical SMILES for CID 87215055 is C=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C2(C)CCCCC2)=C1.Cl.Cl.[CH3-].[c-]1ccc2ccccc2c1.
What is the InChIKey of CID 87215055?
The InChIKey is LXYKPWXMKOTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C13H19.C10H7.CH3.CH2.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-6-10-8-4-3-7-9(10)5-1;;;;;/h8-12H,7H2,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;1-3,5-8H;1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87215055?
CID 87215055 has a molecular weight of 821.14 g/mol, XLogP of 14.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215055 is sourced from PubChem (CID 87215055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).