CID 87502695

C45H55Cl2Zr-3 — CID 87502695

IUPAC—
SMILESC=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[c-]1ccccc1
InChIInChI=1S/C25H25.C13H21.C6H5.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-4-6-5-3-1;;;;/h8-12H,7H2,1-6H3;9-11H,5-7H2,1-4H3;1-5H;1H2;2*1H;/q3*-1;;;;
InChIKeyFZSWEPPURKAUDD-UHFFFAOYSA-N
MW758.07 g/mol
LogP12.88
Rot. Bonds3

About CID 87502695

CID 87502695 (PubChem CID 87502695) has the molecular formula C45H55Cl2Zr-3 and a molecular weight of 758.07 g/mol.

Molecular Properties

Compound NameCID 87502695
PubChem CID87502695
Molecular FormulaC45H55Cl2Zr-3
Molecular Weight758.07 g/mol
Exact Mass755.27
IUPAC Name—
SMILESC=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[c-]1ccccc1
InChIInChI=1S/C25H25.C13H21.C6H5.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-4-6-5-3-1;;;;/h8-12H,7H2,1-6H3;9-11H,5-7H2,1-4H3;1-5H;1H2;2*1H;/q3*-1;;;;
InChIKeyFZSWEPPURKAUDD-UHFFFAOYSA-N
XLogP12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.07
LogP ≤ 512.88
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

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CID 87448498
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 140525328
5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87215178
CID 87215055
CID 87215055
CID 87449199
CID 87449199
CID 87215352
CID 87215352
CID 87447289
CID 87447289
benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
CID 87215863

Frequently Asked Questions

What is the IUPAC name of CID 87502695?
The IUPAC name of CID 87502695 (CID 87502695) is not available.
What is the SMILES notation for CID 87502695?
The canonical SMILES for CID 87502695 is C=[Zr].CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[c-]1ccccc1.
What is the InChIKey of CID 87502695?
The InChIKey is FZSWEPPURKAUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C13H21.C6H5.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-2-4-6-5-3-1;;;;/h8-12H,7H2,1-6H3;9-11H,5-7H2,1-4H3;1-5H;1H2;2*1H;/q3*-1;;;;.
What are the key properties of CID 87502695?
CID 87502695 has a molecular weight of 758.07 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87502695 is sourced from PubChem (CID 87502695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).