CID 87762916

C41H56Cl2Zr-2 — CID 87762916

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIAVMZYINMFBQIN-UHFFFAOYSA-L
MW711.03 g/mol
LogP5.89
Rot. Bonds

About CID 87762916

CID 87762916 (PubChem CID 87762916) has the molecular formula C41H56Cl2Zr-2 and a molecular weight of 711.03 g/mol.

Molecular Properties

Compound NameCID 87762916
PubChem CID87762916
Molecular FormulaC41H56Cl2Zr-2
Molecular Weight711.03 g/mol
Exact Mass708.28
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIAVMZYINMFBQIN-UHFFFAOYSA-L
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.03
LogP ≤ 55.89
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 87762916?
The IUPAC name of CID 87762916 (CID 87762916) is not available.
What is the SMILES notation for CID 87762916?
The canonical SMILES for CID 87762916 is CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)CCC(C)(C)c2cc3c(cc21)[cH-]c1cc2c(cc13)C(C)(C)CCC2(C)C.[Cl-].[Cl-].
What is the InChIKey of CID 87762916?
The InChIKey is IAVMZYINMFBQIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-26(2)9-11-28(5,6)24-16-20-18(14-22(24)26)13-19-15-23-25(17-21(19)20)29(7,8)12-10-27(23,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h13-17H,9-12H2,1-8H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87762916?
CID 87762916 has a molecular weight of 711.03 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87762916 is sourced from PubChem (CID 87762916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).