CID 135081755

C26H28Cl2Zr — CID 135081755

IUPAC—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3C)C(C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C26H28.2ClH.Zr/c1-15-7-9-17(3)25-21(19(5)13-23(15)25)11-12-22-20(6)14-24-16(2)8-10-18(4)26(22)24;;;/h7-10,13-14H,11-12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeySDAZPDOCTCBBLE-UHFFFAOYSA-L
MW502.64 g/mol
LogP8.03
Rot. Bonds3

About CID 135081755

CID 135081755 (PubChem CID 135081755) has the molecular formula C26H28Cl2Zr and a molecular weight of 502.64 g/mol.

Molecular Properties

Compound NameCID 135081755
PubChem CID135081755
Molecular FormulaC26H28Cl2Zr
Molecular Weight502.64 g/mol
Exact Mass500.06
IUPAC Name—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3C)C(C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C26H28.2ClH.Zr/c1-15-7-9-17(3)25-21(19(5)13-23(15)25)11-12-22-20(6)14-24-16(2)8-10-18(4)26(22)24;;;/h7-10,13-14H,11-12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeySDAZPDOCTCBBLE-UHFFFAOYSA-L
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081755?
The IUPAC name of CID 135081755 (CID 135081755) is not available.
What is the SMILES notation for CID 135081755?
The canonical SMILES for CID 135081755 is C[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3C)C(C)=CC=C2C.Cl[Zr]Cl.
What is the InChIKey of CID 135081755?
The InChIKey is SDAZPDOCTCBBLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28.2ClH.Zr/c1-15-7-9-17(3)25-21(19(5)13-23(15)25)11-12-22-20(6)14-24-16(2)8-10-18(4)26(22)24;;;/h7-10,13-14H,11-12H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081755?
CID 135081755 has a molecular weight of 502.64 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081755 is sourced from PubChem (CID 135081755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).