CID 158944920

C45H52Cl2Zr-2 — CID 158944920

IUPAC—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1cc[cH-]c1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-3-9-6-4-8(2)5-7-9;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-3H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXVJJWWOMTLIYAK-UHFFFAOYSA-L
MW755.04 g/mol
LogP6.03
Rot. Bonds1

About CID 158944920

CID 158944920 (PubChem CID 158944920) has the molecular formula C45H52Cl2Zr-2 and a molecular weight of 755.04 g/mol.

Molecular Properties

Compound NameCID 158944920
PubChem CID158944920
Molecular FormulaC45H52Cl2Zr-2
Molecular Weight755.04 g/mol
Exact Mass752.25
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1cc[cH-]c1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-3-9-6-4-8(2)5-7-9;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-3H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXVJJWWOMTLIYAK-UHFFFAOYSA-L
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.04
LogP ≤ 56.03
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 158944920?
The IUPAC name of CID 158944920 (CID 158944920) is not available.
What is the SMILES notation for CID 158944920?
The canonical SMILES for CID 158944920 is CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1cc[cH-]c1.CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.[Cl-].[Cl-].
What is the InChIKey of CID 158944920?
The InChIKey is XVJJWWOMTLIYAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-3-9-6-4-8(2)5-7-9;;;/h7-9,12-15H,10-11H2,1-6H3;4-7H,1-3H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 158944920?
CID 158944920 has a molecular weight of 755.04 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158944920 is sourced from PubChem (CID 158944920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).