CID 157474109

C45H44Cl2Zr-2 — CID 157474109

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C25H25.C15H14.C5H5.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyBDGWPVMDTKPPRN-UHFFFAOYSA-L
MW746.98 g/mol
LogP5.28
Rot. Bonds2

About CID 157474109

CID 157474109 (PubChem CID 157474109) has the molecular formula C45H44Cl2Zr-2 and a molecular weight of 746.98 g/mol.

Molecular Properties

Compound NameCID 157474109
PubChem CID157474109
Molecular FormulaC45H44Cl2Zr-2
Molecular Weight746.98 g/mol
Exact Mass744.19
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C25H25.C15H14.C5H5.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyBDGWPVMDTKPPRN-UHFFFAOYSA-L
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 55.28
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 157474109?
The IUPAC name of CID 157474109 (CID 157474109) is not available.
What is the SMILES notation for CID 157474109?
The canonical SMILES for CID 157474109 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of CID 157474109?
The InChIKey is BDGWPVMDTKPPRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C15H14.C5H5.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 157474109?
CID 157474109 has a molecular weight of 746.98 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157474109 is sourced from PubChem (CID 157474109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).