CID 87215340

C43H60Cl2Zr-2 — CID 87215340

IUPAC—
SMILESCC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C11H17.C3H6.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUODFXNUBXKIZGD-UHFFFAOYSA-L
MW739.08 g/mol
LogP6.08
Rot. Bonds1

About CID 87215340

CID 87215340 (PubChem CID 87215340) has the molecular formula C43H60Cl2Zr-2 and a molecular weight of 739.08 g/mol.

Molecular Properties

Compound NameCID 87215340
PubChem CID87215340
Molecular FormulaC43H60Cl2Zr-2
Molecular Weight739.08 g/mol
Exact Mass736.31
IUPAC Name—
SMILESCC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C11H17.C3H6.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUODFXNUBXKIZGD-UHFFFAOYSA-L
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.08
LogP ≤ 56.08
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 87215340?
The IUPAC name of CID 87215340 (CID 87215340) is not available.
What is the SMILES notation for CID 87215340?
The canonical SMILES for CID 87215340 is CC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].
What is the InChIKey of CID 87215340?
The InChIKey is UODFXNUBXKIZGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C11H17.C3H6.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87215340?
CID 87215340 has a molecular weight of 739.08 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215340 is sourced from PubChem (CID 87215340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).