CID 139732875

C44H16BBrF20O2S — CID 139732875

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)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C20H16BrO2S/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;21-17-13-11-16(12-14-17)20(22)15-24(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h;1-14H,15H2/q-1;+1
InChIKeyQZSVPBXNWABYIP-UHFFFAOYSA-N
MW1079.35 g/mol
LogP11.10
Rot. Bonds9

About CID 139732875

CID 139732875 (PubChem CID 139732875) has the molecular formula C44H16BBrF20O2S and a molecular weight of 1079.35 g/mol.

Molecular Properties

Compound NameCID 139732875
PubChem CID139732875
Molecular FormulaC44H16BBrF20O2S
Molecular Weight1079.35 g/mol
Exact Mass1077.98
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)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24BF20.C20H16BrO2S/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;21-17-13-11-16(12-14-17)20(22)15-24(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h;1-14H,15H2/q-1;+1
InChIKeyQZSVPBXNWABYIP-UHFFFAOYSA-N
XLogP11.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.35
LogP ≤ 511.10
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'}

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Related Compounds

CID 139733184
CID 139733184
[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734403
CID 139733633
CID 139733633
CID 139733367
CID 139733367
CID 139732845
CID 139732845
CID 139733209
CID 139733209
CID 139733083
CID 139733083
CID 139733374
CID 139733374
2-(4-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740530
(4-bromophenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23352830
2-[2-[(4-bromophenyl)methyl]pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735630
ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748273

Frequently Asked Questions

What is the IUPAC name of CID 139732875?
The IUPAC name of CID 139732875 (CID 139732875) is not available.
What is the SMILES notation for CID 139732875?
The canonical SMILES for CID 139732875 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)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of CID 139732875?
The InChIKey is QZSVPBXNWABYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H16BrO2S/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;21-17-13-11-16(12-14-17)20(22)15-24(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h;1-14H,15H2/q-1;+1.
What are the key properties of CID 139732875?
CID 139732875 has a molecular weight of 1079.35 g/mol, XLogP of 11.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732875 is sourced from PubChem (CID 139732875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).