CID 155721964

C34H33BF2NO6S2 — CID 155721964

IUPAC—
SMILESC=C=O.O=C=O.[B]=C(N1CCC2(Sc3ccc(F)cc3)c3ccc(OCc4ccc(F)cc4O)cc3CCC12)C1(O)CCSCC1
InChIInChI=1S/C31H31BF2NO3S2.C2H2O.CO2/c32-29(30(37)12-15-39-16-13-30)35-14-11-31(40-25-7-4-22(33)5-8-25)26-9-6-24(17-20(26)2-10-28(31)35)38-19-21-1-3-23(34)18-27(21)36;1-2-3;2-1-3/h1,3-9,17-18,28,36-37H,2,10-16,19H2;1H2;
InChIKeySFVKKAUVRWLRPE-UHFFFAOYSA-N
MW664.58 g/mol
LogP5.23
Rot. Bonds7

About CID 155721964

CID 155721964 (PubChem CID 155721964) has the molecular formula C34H33BF2NO6S2 and a molecular weight of 664.58 g/mol.

Molecular Properties

Compound NameCID 155721964
PubChem CID155721964
Molecular FormulaC34H33BF2NO6S2
Molecular Weight664.58 g/mol
Exact Mass664.18
IUPAC Name—
SMILESC=C=O.O=C=O.[B]=C(N1CCC2(Sc3ccc(F)cc3)c3ccc(OCc4ccc(F)cc4O)cc3CCC12)C1(O)CCSCC1
InChIInChI=1S/C31H31BF2NO3S2.C2H2O.CO2/c32-29(30(37)12-15-39-16-13-30)35-14-11-31(40-25-7-4-22(33)5-8-25)26-9-6-24(17-20(26)2-10-28(31)35)38-19-21-1-3-23(34)18-27(21)36;1-2-3;2-1-3/h1,3-9,17-18,28,36-37H,2,10-16,19H2;1H2;
InChIKeySFVKKAUVRWLRPE-UHFFFAOYSA-N
XLogP5.23
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155721964?
The IUPAC name of CID 155721964 (CID 155721964) is not available.
What is the SMILES notation for CID 155721964?
The canonical SMILES for CID 155721964 is C=C=O.O=C=O.[B]=C(N1CCC2(Sc3ccc(F)cc3)c3ccc(OCc4ccc(F)cc4O)cc3CCC12)C1(O)CCSCC1.
What is the InChIKey of CID 155721964?
The InChIKey is SFVKKAUVRWLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BF2NO3S2.C2H2O.CO2/c32-29(30(37)12-15-39-16-13-30)35-14-11-31(40-25-7-4-22(33)5-8-25)26-9-6-24(17-20(26)2-10-28(31)35)38-19-21-1-3-23(34)18-27(21)36;1-2-3;2-1-3/h1,3-9,17-18,28,36-37H,2,10-16,19H2;1H2;.
What are the key properties of CID 155721964?
CID 155721964 has a molecular weight of 664.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155721964 is sourced from PubChem (CID 155721964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).