CID 135081456

C32H40Cl2Zr — CID 135081456

IUPAC—
SMILESCC(C)(C)[C]1[CH][CH][C](CC[C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C32H40.2ClH.Zr/c1-30(2,3)22-18-16-21(20-22)17-19-25-28-23(12-10-14-26(28)31(4,5)6)24-13-11-15-27(29(24)25)32(7,8)9;;;/h10-16,18,20H,17,19H2,1-9H3;2*1H;/q;;;+2/p-2
InChIKeySRHBMRSVGDRHFO-UHFFFAOYSA-L
MW586.80 g/mol
LogP9.94
Rot. Bonds3

About CID 135081456

CID 135081456 (PubChem CID 135081456) has the molecular formula C32H40Cl2Zr and a molecular weight of 586.80 g/mol.

Molecular Properties

Compound NameCID 135081456
PubChem CID135081456
Molecular FormulaC32H40Cl2Zr
Molecular Weight586.80 g/mol
Exact Mass584.16
IUPAC Name—
SMILESCC(C)(C)[C]1[CH][CH][C](CC[C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C32H40.2ClH.Zr/c1-30(2,3)22-18-16-21(20-22)17-19-25-28-23(12-10-14-26(28)31(4,5)6)24-13-11-15-27(29(24)25)32(7,8)9;;;/h10-16,18,20H,17,19H2,1-9H3;2*1H;/q;;;+2/p-2
InChIKeySRHBMRSVGDRHFO-UHFFFAOYSA-L
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081456?
The IUPAC name of CID 135081456 (CID 135081456) is not available.
What is the SMILES notation for CID 135081456?
The canonical SMILES for CID 135081456 is CC(C)(C)[C]1[CH][CH][C](CC[C]2[C]3[C](C=CC=C3C(C)(C)C)[C]3C=CC=C(C(C)(C)C)[C]32)[CH]1.Cl[Zr]Cl.
What is the InChIKey of CID 135081456?
The InChIKey is SRHBMRSVGDRHFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H40.2ClH.Zr/c1-30(2,3)22-18-16-21(20-22)17-19-25-28-23(12-10-14-26(28)31(4,5)6)24-13-11-15-27(29(24)25)32(7,8)9;;;/h10-16,18,20H,17,19H2,1-9H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081456?
CID 135081456 has a molecular weight of 586.80 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081456 is sourced from PubChem (CID 135081456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).