CID 139733169

C47H21BF20O2S — CID 139733169

IUPAC—
SMILESCCOc1ccc(C[S+](=O)(C#Cc2ccccc2)c2ccccc2)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.C23H21O2S/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;1-2-25-22-15-13-21(14-16-22)19-26(24,23-11-7-4-8-12-23)18-17-20-9-5-3-6-10-20/h;3-16H,2,19H2,1H3/q-1;+1
InChIKeyLRPKFGJIJVDZNC-UHFFFAOYSA-N
MW1040.52 g/mol
LogP11.00
Rot. Bonds9

About CID 139733169

CID 139733169 (PubChem CID 139733169) has the molecular formula C47H21BF20O2S and a molecular weight of 1040.52 g/mol.

Molecular Properties

Compound NameCID 139733169
PubChem CID139733169
Molecular FormulaC47H21BF20O2S
Molecular Weight1040.52 g/mol
Exact Mass1040.10
IUPAC Name—
SMILESCCOc1ccc(C[S+](=O)(C#Cc2ccccc2)c2ccccc2)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.C23H21O2S/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;1-2-25-22-15-13-21(14-16-22)19-26(24,23-11-7-4-8-12-23)18-17-20-9-5-3-6-10-20/h;3-16H,2,19H2,1H3/q-1;+1
InChIKeyLRPKFGJIJVDZNC-UHFFFAOYSA-N
XLogP11.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.52
LogP ≤ 511.00
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 139733045
CID 139733045
CID 139733304
CID 139733304
CID 139732845
CID 139732845
CID 139732955
CID 139732955
CID 139733184
CID 139733184
(4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139727459
CID 139732812
CID 139732812
CID 139733276
CID 139733276
CID 139733468
CID 139733468
CID 139733209
CID 139733209
CID 139733161
CID 139733161
CID 139733053
CID 139733053

Frequently Asked Questions

What is the IUPAC name of CID 139733169?
The IUPAC name of CID 139733169 (CID 139733169) is not available.
What is the SMILES notation for CID 139733169?
The canonical SMILES for CID 139733169 is CCOc1ccc(C[S+](=O)(C#Cc2ccccc2)c2ccccc2)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 139733169?
The InChIKey is LRPKFGJIJVDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C23H21O2S/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;1-2-25-22-15-13-21(14-16-22)19-26(24,23-11-7-4-8-12-23)18-17-20-9-5-3-6-10-20/h;3-16H,2,19H2,1H3/q-1;+1.
What are the key properties of CID 139733169?
CID 139733169 has a molecular weight of 1040.52 g/mol, XLogP of 11.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733169 is sourced from PubChem (CID 139733169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).