CID 135081331

C43H46Cl2Zr — CID 135081331

IUPAC—
SMILESCC(C)(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
InChIInChI=1S/C43H46.2ClH.Zr/c1-40(2,3)31-26-27-32(28-31)43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)39-37-33(22-16-24-35(37)41(4,5)6)34-23-17-25-36(38(34)39)42(7,8)9;;;/h10-28H,1-9H3;2*1H;/q;;;+2/p-2
InChIKeyWRMRHWDLHHISHZ-UHFFFAOYSA-L
MW724.97 g/mol
LogP12.14
Rot. Bonds4

About CID 135081331

CID 135081331 (PubChem CID 135081331) has the molecular formula C43H46Cl2Zr and a molecular weight of 724.97 g/mol.

Molecular Properties

Compound NameCID 135081331
PubChem CID135081331
Molecular FormulaC43H46Cl2Zr
Molecular Weight724.97 g/mol
Exact Mass722.20
IUPAC Name—
SMILESCC(C)(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
InChIInChI=1S/C43H46.2ClH.Zr/c1-40(2,3)31-26-27-32(28-31)43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)39-37-33(22-16-24-35(37)41(4,5)6)34-23-17-25-36(38(34)39)42(7,8)9;;;/h10-28H,1-9H3;2*1H;/q;;;+2/p-2
InChIKeyWRMRHWDLHHISHZ-UHFFFAOYSA-L
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081331?
The IUPAC name of CID 135081331 (CID 135081331) is not available.
What is the SMILES notation for CID 135081331?
The canonical SMILES for CID 135081331 is CC(C)(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 135081331?
The InChIKey is WRMRHWDLHHISHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H46.2ClH.Zr/c1-40(2,3)31-26-27-32(28-31)43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)39-37-33(22-16-24-35(37)41(4,5)6)34-23-17-25-36(38(34)39)42(7,8)9;;;/h10-28H,1-9H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081331?
CID 135081331 has a molecular weight of 724.97 g/mol, XLogP of 12.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081331 is sourced from PubChem (CID 135081331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).