CID 135026605

C36H51F2OSSn — CID 135026605

IUPAC—
SMILESCCCC[Sn](C=C1CC[C@H]2C[C@H](CC(O)(c3ccccc3)C(F)(F)Sc3ccccc3)[CH][C@@H]12)(CCCC)CCCC
InChIInChI=1S/C24H24F2OS.3C4H9.Sn/c1-17-12-13-19-14-18(15-22(17)19)16-23(27,20-8-4-2-5-9-20)24(25,26)28-21-10-6-3-7-11-21;3*1-3-4-2;/h1-11,15,18-19,22,27H,12-14,16H2;3*1,3-4H2,2H3;/t18-,19-,22-,23?;;;;/m0..../s1
InChIKeyPVJCKPDFOLVJCZ-SFGJWVIMSA-N
MW688.58 g/mol
LogP11.21
Rot. Bonds16

About CID 135026605

CID 135026605 (PubChem CID 135026605) has the molecular formula C36H51F2OSSn and a molecular weight of 688.58 g/mol.

Molecular Properties

Compound NameCID 135026605
PubChem CID135026605
Molecular FormulaC36H51F2OSSn
Molecular Weight688.58 g/mol
Exact Mass689.27
IUPAC Name—
SMILESCCCC[Sn](C=C1CC[C@H]2C[C@H](CC(O)(c3ccccc3)C(F)(F)Sc3ccccc3)[CH][C@@H]12)(CCCC)CCCC
InChIInChI=1S/C24H24F2OS.3C4H9.Sn/c1-17-12-13-19-14-18(15-22(17)19)16-23(27,20-8-4-2-5-9-20)24(25,26)28-21-10-6-3-7-11-21;3*1-3-4-2;/h1-11,15,18-19,22,27H,12-14,16H2;3*1,3-4H2,2H3;/t18-,19-,22-,23?;;;;/m0..../s1
InChIKeyPVJCKPDFOLVJCZ-SFGJWVIMSA-N
XLogP11.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 135026605?
The IUPAC name of CID 135026605 (CID 135026605) is not available.
What is the SMILES notation for CID 135026605?
The canonical SMILES for CID 135026605 is CCCC[Sn](C=C1CC[C@H]2C[C@H](CC(O)(c3ccccc3)C(F)(F)Sc3ccccc3)[CH][C@@H]12)(CCCC)CCCC.
What is the InChIKey of CID 135026605?
The InChIKey is PVJCKPDFOLVJCZ-SFGJWVIMSA-N. The full InChI is InChI=1S/C24H24F2OS.3C4H9.Sn/c1-17-12-13-19-14-18(15-22(17)19)16-23(27,20-8-4-2-5-9-20)24(25,26)28-21-10-6-3-7-11-21;3*1-3-4-2;/h1-11,15,18-19,22,27H,12-14,16H2;3*1,3-4H2,2H3;/t18-,19-,22-,23?;;;;/m0..../s1.
What are the key properties of CID 135026605?
CID 135026605 has a molecular weight of 688.58 g/mol, XLogP of 11.21, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135026605 is sourced from PubChem (CID 135026605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).