CID 87448379

C44H58Cl2Zr-2 — CID 87448379

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C10H15.C3H6.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h11-17H,1-10H3;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIHPOFLCERMQZJY-UHFFFAOYSA-L
MW749.08 g/mol
LogP6.87
Rot. Bonds

About CID 87448379

CID 87448379 (PubChem CID 87448379) has the molecular formula C44H58Cl2Zr-2 and a molecular weight of 749.08 g/mol.

Molecular Properties

Compound NameCID 87448379
PubChem CID87448379
Molecular FormulaC44H58Cl2Zr-2
Molecular Weight749.08 g/mol
Exact Mass746.30
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C10H15.C3H6.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h11-17H,1-10H3;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIHPOFLCERMQZJY-UHFFFAOYSA-L
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.08
LogP ≤ 56.87
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 87448379?
The IUPAC name of CID 87448379 (CID 87448379) is not available.
What is the SMILES notation for CID 87448379?
The canonical SMILES for CID 87448379 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].
What is the InChIKey of CID 87448379?
The InChIKey is IHPOFLCERMQZJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C10H15.C3H6.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h11-17H,1-10H3;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87448379?
CID 87448379 has a molecular weight of 749.08 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448379 is sourced from PubChem (CID 87448379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).