CID 135081470

C32H24Cl2Zr — CID 135081470

IUPAC—
SMILESC[C]1[CH][CH][C](C([C]2[C]3C=CC=C[C]3[C]3C=CC=C[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C32H24.2ClH.Zr/c1-23-20-21-26(22-23)32(24-12-4-2-5-13-24,25-14-6-3-7-15-25)31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31;;;/h2-22H,1H3;2*1H;/q;;;+2/p-2
InChIKeyDMNJITWKCSAFEW-UHFFFAOYSA-L
MW570.67 g/mol
LogP8.28
Rot. Bonds4

About CID 135081470

CID 135081470 (PubChem CID 135081470) has the molecular formula C32H24Cl2Zr and a molecular weight of 570.67 g/mol.

Molecular Properties

Compound NameCID 135081470
PubChem CID135081470
Molecular FormulaC32H24Cl2Zr
Molecular Weight570.67 g/mol
Exact Mass568.03
IUPAC Name—
SMILESC[C]1[CH][CH][C](C([C]2[C]3C=CC=C[C]3[C]3C=CC=C[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C32H24.2ClH.Zr/c1-23-20-21-26(22-23)32(24-12-4-2-5-13-24,25-14-6-3-7-15-25)31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31;;;/h2-22H,1H3;2*1H;/q;;;+2/p-2
InChIKeyDMNJITWKCSAFEW-UHFFFAOYSA-L
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081470?
The IUPAC name of CID 135081470 (CID 135081470) is not available.
What is the SMILES notation for CID 135081470?
The canonical SMILES for CID 135081470 is C[C]1[CH][CH][C](C([C]2[C]3C=CC=C[C]3[C]3C=CC=C[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl.
What is the InChIKey of CID 135081470?
The InChIKey is DMNJITWKCSAFEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H24.2ClH.Zr/c1-23-20-21-26(22-23)32(24-12-4-2-5-13-24,25-14-6-3-7-15-25)31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31;;;/h2-22H,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081470?
CID 135081470 has a molecular weight of 570.67 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081470 is sourced from PubChem (CID 135081470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).