CID 66834660

C31H39INO5Si — CID 66834660

IUPAC—
SMILESC[Si](C)OC([C@@H]1OC(C)(C)O[C@@H]1COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(I)ccc3c1C2=O)C(C)(C)C
InChIInChI=1S/C31H39INO5Si/c1-29(2,3)28(38-39(8)9)26-23(36-31(6,7)37-26)16-35-18-11-13-19-21(15-18)30(4,5)27-24(25(19)34)20-12-10-17(32)14-22(20)33-27/h10-15,23,26,28,33H,16H2,1-9H3/t23-,26-,28?/m1/s1
InChIKeyMECKHKKNMCDLIE-ONCFSFCTSA-N
MW660.65 g/mol
LogP7.22
Rot. Bonds6

About CID 66834660

CID 66834660 (PubChem CID 66834660) has the molecular formula C31H39INO5Si and a molecular weight of 660.65 g/mol.

Molecular Properties

Compound NameCID 66834660
PubChem CID66834660
Molecular FormulaC31H39INO5Si
Molecular Weight660.65 g/mol
Exact Mass660.16
IUPAC Name—
SMILESC[Si](C)OC([C@@H]1OC(C)(C)O[C@@H]1COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(I)ccc3c1C2=O)C(C)(C)C
InChIInChI=1S/C31H39INO5Si/c1-29(2,3)28(38-39(8)9)26-23(36-31(6,7)37-26)16-35-18-11-13-19-21(15-18)30(4,5)27-24(25(19)34)20-12-10-17(32)14-22(20)33-27/h10-15,23,26,28,33H,16H2,1-9H3/t23-,26-,28?/m1/s1
InChIKeyMECKHKKNMCDLIE-ONCFSFCTSA-N
XLogP7.22
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.65
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66834660?
The IUPAC name of CID 66834660 (CID 66834660) is not available.
What is the SMILES notation for CID 66834660?
The canonical SMILES for CID 66834660 is C[Si](C)OC([C@@H]1OC(C)(C)O[C@@H]1COc1ccc2c(c1)C(C)(C)c1[nH]c3cc(I)ccc3c1C2=O)C(C)(C)C.
What is the InChIKey of CID 66834660?
The InChIKey is MECKHKKNMCDLIE-ONCFSFCTSA-N. The full InChI is InChI=1S/C31H39INO5Si/c1-29(2,3)28(38-39(8)9)26-23(36-31(6,7)37-26)16-35-18-11-13-19-21(15-18)30(4,5)27-24(25(19)34)20-12-10-17(32)14-22(20)33-27/h10-15,23,26,28,33H,16H2,1-9H3/t23-,26-,28?/m1/s1.
What are the key properties of CID 66834660?
CID 66834660 has a molecular weight of 660.65 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66834660 is sourced from PubChem (CID 66834660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).