CID 135081329

C40H40Cl2Zr — CID 135081329

IUPAC—
SMILESC[C]1[CH][CH][C](C([C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C40H40.2ClH.Zr/c1-27-24-25-30(26-27)40(28-16-10-8-11-17-28,29-18-12-9-13-19-29)37-35-31(20-14-22-33(35)38(2,3)4)32-21-15-23-34(36(32)37)39(5,6)7;;;/h8-26H,1-7H3;2*1H;/q;;;+2/p-2
InChIKeyFMOXWMQLHNYCRC-UHFFFAOYSA-L
MW682.89 g/mol
LogP11.12
Rot. Bonds4

About CID 135081329

CID 135081329 (PubChem CID 135081329) has the molecular formula C40H40Cl2Zr and a molecular weight of 682.89 g/mol.

Molecular Properties

Compound NameCID 135081329
PubChem CID135081329
Molecular FormulaC40H40Cl2Zr
Molecular Weight682.89 g/mol
Exact Mass680.16
IUPAC Name—
SMILESC[C]1[CH][CH][C](C([C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C40H40.2ClH.Zr/c1-27-24-25-30(26-27)40(28-16-10-8-11-17-28,29-18-12-9-13-19-29)37-35-31(20-14-22-33(35)38(2,3)4)32-21-15-23-34(36(32)37)39(5,6)7;;;/h8-26H,1-7H3;2*1H;/q;;;+2/p-2
InChIKeyFMOXWMQLHNYCRC-UHFFFAOYSA-L
XLogP11.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081329?
The IUPAC name of CID 135081329 (CID 135081329) is not available.
What is the SMILES notation for CID 135081329?
The canonical SMILES for CID 135081329 is C[C]1[CH][CH][C](C([C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)(c2ccccc2)c2ccccc2)[CH]1.Cl[Zr]Cl.
What is the InChIKey of CID 135081329?
The InChIKey is FMOXWMQLHNYCRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40.2ClH.Zr/c1-27-24-25-30(26-27)40(28-16-10-8-11-17-28,29-18-12-9-13-19-29)37-35-31(20-14-22-33(35)38(2,3)4)32-21-15-23-34(36(32)37)39(5,6)7;;;/h8-26H,1-7H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081329?
CID 135081329 has a molecular weight of 682.89 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081329 is sourced from PubChem (CID 135081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).