CID 87449189

C49H50Cl4Zr-2 — CID 87449189

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQEWQNYQNELAGRN-UHFFFAOYSA-L
MW871.97 g/mol
LogP8.58
Rot. Bonds2

About CID 87449189

CID 87449189 (PubChem CID 87449189) has the molecular formula C49H50Cl4Zr-2 and a molecular weight of 871.97 g/mol.

Molecular Properties

Compound NameCID 87449189
PubChem CID87449189
Molecular FormulaC49H50Cl4Zr-2
Molecular Weight871.97 g/mol
Exact Mass868.17
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQEWQNYQNELAGRN-UHFFFAOYSA-L
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.97
LogP ≤ 58.58
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 87449189?
The IUPAC name of CID 87449189 (CID 87449189) is not available.
What is the SMILES notation for CID 87449189?
The canonical SMILES for CID 87449189 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87449189?
The InChIKey is QEWQNYQNELAGRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449189?
CID 87449189 has a molecular weight of 871.97 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449189 is sourced from PubChem (CID 87449189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).