CID 139732955

C40H14BF20NO3S — CID 139732955

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc([N+](=O)[O-])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.C16H14NO3S/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;1-21(20,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)17(18)19/h;2-10H,13H2,1H3/q-1;+1
InChIKeySHTXIDSILYPYSJ-UHFFFAOYSA-N
MW979.39 g/mol
LogP9.08
Rot. Bonds7

About CID 139732955

CID 139732955 (PubChem CID 139732955) has the molecular formula C40H14BF20NO3S and a molecular weight of 979.39 g/mol.

Molecular Properties

Compound NameCID 139732955
PubChem CID139732955
Molecular FormulaC40H14BF20NO3S
Molecular Weight979.39 g/mol
Exact Mass979.05
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc([N+](=O)[O-])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.C16H14NO3S/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;1-21(20,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)17(18)19/h;2-10H,13H2,1H3/q-1;+1
InChIKeySHTXIDSILYPYSJ-UHFFFAOYSA-N
XLogP9.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.39
LogP ≤ 59.08
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

CID 139733276
CID 139733276
CID 139733169
CID 139733169
CID 139733367
CID 139733367
CID 139732808
CID 139732808
CID 139732901
CID 139732901
CID 139732845
CID 139732845
CID 86209983
CID 86209983
CID 139733382
CID 139733382
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
CID 139733184
CID 139733184
CID 139733248
CID 139733248
(3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734305

Frequently Asked Questions

What is the IUPAC name of CID 139732955?
The IUPAC name of CID 139732955 (CID 139732955) is not available.
What is the SMILES notation for CID 139732955?
The canonical SMILES for CID 139732955 is C[S+](=O)(C#Cc1ccccc1)Cc1ccc([N+](=O)[O-])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 139732955?
The InChIKey is SHTXIDSILYPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H14NO3S/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;1-21(20,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)17(18)19/h;2-10H,13H2,1H3/q-1;+1.
What are the key properties of CID 139732955?
CID 139732955 has a molecular weight of 979.39 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732955 is sourced from PubChem (CID 139732955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).