CID 139732845

C43H19BF20O3S — CID 139732845

IUPAC—
SMILESCCOc1ccc(C(=O)C[S+](C)(=O)C#Cc2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C19H19O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-22-18-11-9-17(10-12-18)19(20)15-23(2,21)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1
InChIKeyHFBDEAGZAJTFJP-UHFFFAOYSA-N
MW1006.46 g/mol
LogP9.25
Rot. Bonds9

About CID 139732845

CID 139732845 (PubChem CID 139732845) has the molecular formula C43H19BF20O3S and a molecular weight of 1006.46 g/mol.

Molecular Properties

Compound NameCID 139732845
PubChem CID139732845
Molecular FormulaC43H19BF20O3S
Molecular Weight1006.46 g/mol
Exact Mass1006.08
IUPAC Name—
SMILESCCOc1ccc(C(=O)C[S+](C)(=O)C#Cc2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C19H19O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-22-18-11-9-17(10-12-18)19(20)15-23(2,21)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1
InChIKeyHFBDEAGZAJTFJP-UHFFFAOYSA-N
XLogP9.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.46
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 139732875
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CID 139733304
CID 139733304
4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of CID 139732845?
The IUPAC name of CID 139732845 (CID 139732845) is not available.
What is the SMILES notation for CID 139732845?
The canonical SMILES for CID 139732845 is CCOc1ccc(C(=O)C[S+](C)(=O)C#Cc2ccccc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of CID 139732845?
The InChIKey is HFBDEAGZAJTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H19O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-22-18-11-9-17(10-12-18)19(20)15-23(2,21)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1.
What are the key properties of CID 139732845?
CID 139732845 has a molecular weight of 1006.46 g/mol, XLogP of 9.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732845 is sourced from PubChem (CID 139732845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).