CID 87448498

C44H58Cl2Zr-2 — CID 87448498

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C10H15.C9H18.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;;;/h8-12H,7H2,1-6H3;6-8H,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJKRZCHRPBPCFKB-UHFFFAOYSA-L
MW749.08 g/mol
LogP6.51
Rot. Bonds6

About CID 87448498

CID 87448498 (PubChem CID 87448498) has the molecular formula C44H58Cl2Zr-2 and a molecular weight of 749.08 g/mol.

Molecular Properties

Compound NameCID 87448498
PubChem CID87448498
Molecular FormulaC44H58Cl2Zr-2
Molecular Weight749.08 g/mol
Exact Mass746.30
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C10H15.C9H18.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;;;/h8-12H,7H2,1-6H3;6-8H,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJKRZCHRPBPCFKB-UHFFFAOYSA-L
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.08
LogP ≤ 56.51
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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Frequently Asked Questions

What is the IUPAC name of CID 87448498?
The IUPAC name of CID 87448498 (CID 87448498) is not available.
What is the SMILES notation for CID 87448498?
The canonical SMILES for CID 87448498 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-].
What is the InChIKey of CID 87448498?
The InChIKey is JKRZCHRPBPCFKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C10H15.C9H18.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;;;/h8-12H,7H2,1-6H3;6-8H,1-4H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87448498?
CID 87448498 has a molecular weight of 749.08 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448498 is sourced from PubChem (CID 87448498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).