CID 158645588

C43H48Cl2Zr-2 — CID 158645588

IUPAC—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H10.C7H9.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-9-6-4-8(2)5-7-9;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-2H3;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXNVRAUBGRSQGAG-UHFFFAOYSA-L
MW726.99 g/mol
LogP5.35
Rot. Bonds1

About CID 158645588

CID 158645588 (PubChem CID 158645588) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol.

Molecular Properties

Compound NameCID 158645588
PubChem CID158645588
Molecular FormulaC43H48Cl2Zr-2
Molecular Weight726.99 g/mol
Exact Mass724.22
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H10.C7H9.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-9-6-4-8(2)5-7-9;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-2H3;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXNVRAUBGRSQGAG-UHFFFAOYSA-L
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 55.35
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 158645588?
The IUPAC name of CID 158645588 (CID 158645588) is not available.
What is the SMILES notation for CID 158645588?
The canonical SMILES for CID 158645588 is CC(=[Zr+2])c1ccc(C)cc1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-].
What is the InChIKey of CID 158645588?
The InChIKey is XNVRAUBGRSQGAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C9H10.C7H9.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-9-6-4-8(2)5-7-9;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-2H3;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 158645588?
CID 158645588 has a molecular weight of 726.99 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158645588 is sourced from PubChem (CID 158645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).