CID 135081458

C29H34Cl2Zr — CID 135081458

IUPAC—
SMILESCC(C)([C]1[CH][CH][CH][CH]1)[C]1[C]2[C](C=CC=C2C(C)(C)C)[C]2C=CC=C(C(C)(C)C)[C]21.Cl[Zr]Cl
InChIInChI=1S/C29H34.2ClH.Zr/c1-27(2,3)22-17-11-15-20-21-16-12-18-23(28(4,5)6)25(21)26(24(20)22)29(7,8)19-13-9-10-14-19;;;/h9-18H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyOVVSOVQSGXZZAX-UHFFFAOYSA-L
MW544.72 g/mol
LogP8.77
Rot. Bonds2

About CID 135081458

CID 135081458 (PubChem CID 135081458) has the molecular formula C29H34Cl2Zr and a molecular weight of 544.72 g/mol.

Molecular Properties

Compound NameCID 135081458
PubChem CID135081458
Molecular FormulaC29H34Cl2Zr
Molecular Weight544.72 g/mol
Exact Mass542.11
IUPAC Name—
SMILESCC(C)([C]1[CH][CH][CH][CH]1)[C]1[C]2[C](C=CC=C2C(C)(C)C)[C]2C=CC=C(C(C)(C)C)[C]21.Cl[Zr]Cl
InChIInChI=1S/C29H34.2ClH.Zr/c1-27(2,3)22-17-11-15-20-21-16-12-18-23(28(4,5)6)25(21)26(24(20)22)29(7,8)19-13-9-10-14-19;;;/h9-18H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyOVVSOVQSGXZZAX-UHFFFAOYSA-L
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081458?
The IUPAC name of CID 135081458 (CID 135081458) is not available.
What is the SMILES notation for CID 135081458?
The canonical SMILES for CID 135081458 is CC(C)([C]1[CH][CH][CH][CH]1)[C]1[C]2[C](C=CC=C2C(C)(C)C)[C]2C=CC=C(C(C)(C)C)[C]21.Cl[Zr]Cl.
What is the InChIKey of CID 135081458?
The InChIKey is OVVSOVQSGXZZAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H34.2ClH.Zr/c1-27(2,3)22-17-11-15-20-21-16-12-18-23(28(4,5)6)25(21)26(24(20)22)29(7,8)19-13-9-10-14-19;;;/h9-18H,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081458?
CID 135081458 has a molecular weight of 544.72 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081458 is sourced from PubChem (CID 135081458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).