CID 139733184

C46H16BBrF20O2S — CID 139733184

IUPAC—
SMILESFc1c(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.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C22H16BrO2S/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;23-20-13-11-19(12-14-20)22(24)17-26(25,21-9-5-2-6-10-21)16-15-18-7-3-1-4-8-18/h;1-14H,17H2/q-1;+1
InChIKeyKGLYAZZSSYJKNM-UHFFFAOYSA-N
MW1103.37 g/mol
LogP11.05
Rot. Bonds8

About CID 139733184

CID 139733184 (PubChem CID 139733184) has the molecular formula C46H16BBrF20O2S and a molecular weight of 1103.37 g/mol.

Molecular Properties

Compound NameCID 139733184
PubChem CID139733184
Molecular FormulaC46H16BBrF20O2S
Molecular Weight1103.37 g/mol
Exact Mass1101.98
IUPAC Name—
SMILESFc1c(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.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C22H16BrO2S/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;23-20-13-11-19(12-14-20)22(24)17-26(25,21-9-5-2-6-10-21)16-15-18-7-3-1-4-8-18/h;1-14H,17H2/q-1;+1
InChIKeyKGLYAZZSSYJKNM-UHFFFAOYSA-N
XLogP11.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.37
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

CID 139733209
CID 139733209
CID 139732875
CID 139732875
CID 139733367
CID 139733367
CID 139732845
CID 139732845
[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734403
CID 139733169
CID 139733169
CID 139733144
CID 139733144
CID 139733045
CID 139733045
CID 139732955
CID 139732955
ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748273
CID 139733506
CID 139733506
CID 139733633
CID 139733633

Frequently Asked Questions

What is the IUPAC name of CID 139733184?
The IUPAC name of CID 139733184 (CID 139733184) is not available.
What is the SMILES notation for CID 139733184?
The canonical SMILES for CID 139733184 is 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.O=C(C[S+](=O)(C#Cc1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of CID 139733184?
The InChIKey is KGLYAZZSSYJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C22H16BrO2S/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;23-20-13-11-19(12-14-20)22(24)17-26(25,21-9-5-2-6-10-21)16-15-18-7-3-1-4-8-18/h;1-14H,17H2/q-1;+1.
What are the key properties of CID 139733184?
CID 139733184 has a molecular weight of 1103.37 g/mol, XLogP of 11.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733184 is sourced from PubChem (CID 139733184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).