CID 87463931

C48H50Cl2Zr-2 — CID 87463931

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)10-6-8(3)5-9(10)4;;;/h7-13H,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySWKOTCCVKZYRIA-UHFFFAOYSA-L
MW789.06 g/mol
LogP6.88
Rot. Bonds3

About CID 87463931

CID 87463931 (PubChem CID 87463931) has the molecular formula C48H50Cl2Zr-2 and a molecular weight of 789.06 g/mol.

Molecular Properties

Compound NameCID 87463931
PubChem CID87463931
Molecular FormulaC48H50Cl2Zr-2
Molecular Weight789.06 g/mol
Exact Mass786.23
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)10-6-8(3)5-9(10)4;;;/h7-13H,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySWKOTCCVKZYRIA-UHFFFAOYSA-L
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of CID 87463931?
The IUPAC name of CID 87463931 (CID 87463931) is not available.
What is the SMILES notation for CID 87463931?
The canonical SMILES for CID 87463931 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87463931?
The InChIKey is SWKOTCCVKZYRIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)10-6-8(3)5-9(10)4;;;/h7-13H,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87463931?
CID 87463931 has a molecular weight of 789.06 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87463931 is sourced from PubChem (CID 87463931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).