CID 135081593

C35H30Cl2Zr — CID 135081593

IUPAC—
SMILESCC(C)(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
InChIInChI=1S/C35H30.2ClH.Zr/c1-34(2,3)27-22-23-28(24-27)35(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33;;;/h4-24H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyFYTMYMAOIYFDOV-UHFFFAOYSA-L
MW612.76 g/mol
LogP9.31
Rot. Bonds4

About CID 135081593

CID 135081593 (PubChem CID 135081593) has the molecular formula C35H30Cl2Zr and a molecular weight of 612.76 g/mol.

Molecular Properties

Compound NameCID 135081593
PubChem CID135081593
Molecular FormulaC35H30Cl2Zr
Molecular Weight612.76 g/mol
Exact Mass610.08
IUPAC Name—
SMILESCC(C)(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
InChIInChI=1S/C35H30.2ClH.Zr/c1-34(2,3)27-22-23-28(24-27)35(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33;;;/h4-24H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyFYTMYMAOIYFDOV-UHFFFAOYSA-L
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081593?
The IUPAC name of CID 135081593 (CID 135081593) is not available.
What is the SMILES notation for CID 135081593?
The canonical SMILES for CID 135081593 is CC(C)(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 135081593?
The InChIKey is FYTMYMAOIYFDOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H30.2ClH.Zr/c1-34(2,3)27-22-23-28(24-27)35(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33;;;/h4-24H,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081593?
CID 135081593 has a molecular weight of 612.76 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081593 is sourced from PubChem (CID 135081593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).