CID 66761535

C36H47F3INO4Si — CID 66761535

IUPAC—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1I)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H47F3INO4Si/c1-33(2,3)46(4,5)45-26-20-34(13-6-14-34)19-25-28(26)30-29(31(41-25)22-11-16-42-17-12-22)32(44-35(30)15-18-43-21-27(35)40)23-7-9-24(10-8-23)36(37,38)39/h7-10,22,26-27,32H,6,11-21H2,1-5H3/t26-,27?,32+,35?/m0/s1
InChIKeyDEJUFNPBIVXOGN-KDKIQLOJSA-N
MW769.76 g/mol
LogP9.71
Rot. Bonds4

About CID 66761535

CID 66761535 (PubChem CID 66761535) has the molecular formula C36H47F3INO4Si and a molecular weight of 769.76 g/mol.

Molecular Properties

Compound NameCID 66761535
PubChem CID66761535
Molecular FormulaC36H47F3INO4Si
Molecular Weight769.76 g/mol
Exact Mass769.23
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1I)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H47F3INO4Si/c1-33(2,3)46(4,5)45-26-20-34(13-6-14-34)19-25-28(26)30-29(31(41-25)22-11-16-42-17-12-22)32(44-35(30)15-18-43-21-27(35)40)23-7-9-24(10-8-23)36(37,38)39/h7-10,22,26-27,32H,6,11-21H2,1-5H3/t26-,27?,32+,35?/m0/s1
InChIKeyDEJUFNPBIVXOGN-KDKIQLOJSA-N
XLogP9.71
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.76
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 53468799
CID 53468799
CID 53467539
CID 53467539
CID 53467748
CID 53467748
CID 53467749
CID 53467749
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467960
CID 53468189
CID 53468189
CID 53469197
CID 53469197
CID 53469394
CID 53469394
(3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 118724180
CID 53467746
CID 53467746
CID 71258702
CID 71258702
CID 71492231
CID 71492231

Frequently Asked Questions

What is the IUPAC name of CID 66761535?
The IUPAC name of CID 66761535 (CID 66761535) is not available.
What is the SMILES notation for CID 66761535?
The canonical SMILES for CID 66761535 is CC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(C3CCOCC3)c3c(c21)C1(CCOCC1I)O[C@@H]3c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 66761535?
The InChIKey is DEJUFNPBIVXOGN-KDKIQLOJSA-N. The full InChI is InChI=1S/C36H47F3INO4Si/c1-33(2,3)46(4,5)45-26-20-34(13-6-14-34)19-25-28(26)30-29(31(41-25)22-11-16-42-17-12-22)32(44-35(30)15-18-43-21-27(35)40)23-7-9-24(10-8-23)36(37,38)39/h7-10,22,26-27,32H,6,11-21H2,1-5H3/t26-,27?,32+,35?/m0/s1.
What are the key properties of CID 66761535?
CID 66761535 has a molecular weight of 769.76 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66761535 is sourced from PubChem (CID 66761535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).