CID 168918122

C43H68BF2NO5S — CID 168918122

IUPAC—
SMILESCC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC
InChIInChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4)
InChIKeySFGIDBBHSCXLOD-UHFFFAOYSA-N
MW759.89 g/mol
LogP9.52
Rot. Bonds9

About CID 168918122

CID 168918122 (PubChem CID 168918122) has the molecular formula C43H68BF2NO5S and a molecular weight of 759.89 g/mol.

Molecular Properties

Compound NameCID 168918122
PubChem CID168918122
Molecular FormulaC43H68BF2NO5S
Molecular Weight759.89 g/mol
Exact Mass759.49
IUPAC Name—
SMILESCC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC
InChIInChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4)
InChIKeySFGIDBBHSCXLOD-UHFFFAOYSA-N
XLogP9.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.89
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168918122?
The IUPAC name of CID 168918122 (CID 168918122) is not available.
What is the SMILES notation for CID 168918122?
The canonical SMILES for CID 168918122 is CC(=O)O.CC12CCC3c4ccc(N5CCC6(CCOCC6)CC5)cc4CCC3C1CC(F)C2=O.[B]C(C)(F)CCCCS(=O)C(C)(C)C(C)(C)CC.
What is the InChIKey of CID 168918122?
The InChIKey is SFGIDBBHSCXLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO2.C14H28BFOS.C2H4O2/c1-26-7-6-21-20-5-3-19(29-12-8-27(9-13-29)10-14-31-15-11-27)16-18(20)2-4-22(21)23(26)17-24(28)25(26)30;1-7-12(2,3)13(4,5)18(17)11-9-8-10-14(6,15)16;1-2(3)4/h3,5,16,21-24H,2,4,6-15,17H2,1H3;7-11H2,1-6H3;1H3,(H,3,4).
What are the key properties of CID 168918122?
CID 168918122 has a molecular weight of 759.89 g/mol, XLogP of 9.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918122 is sourced from PubChem (CID 168918122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).