CID 135081321

C40H40Cl2Zr — CID 135081321

IUPAC—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3c1ccccc1)C(C(C)C)=CC=C2c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C40H40.2ClH.Zr/c1-25(2)31-17-21-35(29-13-9-7-10-14-29)37-23-27(5)33(39(31)37)19-20-34-28(6)24-38-36(30-15-11-8-12-16-30)22-18-32(26(3)4)40(34)38;;;/h7-18,21-26H,19-20H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyDKFMSXCYVFZEJV-UHFFFAOYSA-L
MW682.89 g/mol
LogP11.57
Rot. Bonds7

About CID 135081321

CID 135081321 (PubChem CID 135081321) has the molecular formula C40H40Cl2Zr and a molecular weight of 682.89 g/mol.

Molecular Properties

Compound NameCID 135081321
PubChem CID135081321
Molecular FormulaC40H40Cl2Zr
Molecular Weight682.89 g/mol
Exact Mass680.16
IUPAC Name—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3c1ccccc1)C(C(C)C)=CC=C2c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C40H40.2ClH.Zr/c1-25(2)31-17-21-35(29-13-9-7-10-14-29)37-23-27(5)33(39(31)37)19-20-34-28(6)24-38-36(30-15-11-8-12-16-30)22-18-32(26(3)4)40(34)38;;;/h7-18,21-26H,19-20H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyDKFMSXCYVFZEJV-UHFFFAOYSA-L
XLogP11.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081321?
The IUPAC name of CID 135081321 (CID 135081321) is not available.
What is the SMILES notation for CID 135081321?
The canonical SMILES for CID 135081321 is C[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3c1ccccc1)C(C(C)C)=CC=C2c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of CID 135081321?
The InChIKey is DKFMSXCYVFZEJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40.2ClH.Zr/c1-25(2)31-17-21-35(29-13-9-7-10-14-29)37-23-27(5)33(39(31)37)19-20-34-28(6)24-38-36(30-15-11-8-12-16-30)22-18-32(26(3)4)40(34)38;;;/h7-18,21-26H,19-20H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081321?
CID 135081321 has a molecular weight of 682.89 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081321 is sourced from PubChem (CID 135081321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).