CID 139733367

C42H14BF20NO2S — CID 139733367

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(C#N)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.C18H14NO2S/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;1-22(21,12-11-15-5-3-2-4-6-15)14-18(20)17-9-7-16(13-19)8-10-17/h;2-10H,14H2,1H3/q-1;+1
InChIKeyNONCXOIFCMXDPB-UHFFFAOYSA-N
MW987.42 g/mol
LogP8.73
Rot. Bonds7

About CID 139733367

CID 139733367 (PubChem CID 139733367) has the molecular formula C42H14BF20NO2S and a molecular weight of 987.42 g/mol.

Molecular Properties

Compound NameCID 139733367
PubChem CID139733367
Molecular FormulaC42H14BF20NO2S
Molecular Weight987.42 g/mol
Exact Mass987.05
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(C#N)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.C18H14NO2S/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;1-22(21,12-11-15-5-3-2-4-6-15)14-18(20)17-9-7-16(13-19)8-10-17/h;2-10H,14H2,1H3/q-1;+1
InChIKeyNONCXOIFCMXDPB-UHFFFAOYSA-N
XLogP8.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.42
LogP ≤ 58.73
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

CID 139732845
CID 139732845
CID 139733184
CID 139733184
CID 139733144
CID 139733144
CID 139733209
CID 139733209
CID 139732955
CID 139732955
CID 139733506
CID 139733506
CID 139732875
CID 139732875
CID 139733045
CID 139733045
CID 139733276
CID 139733276
4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738926
CID 139733374
CID 139733374
CID 139733169
CID 139733169

Frequently Asked Questions

What is the IUPAC name of CID 139733367?
The IUPAC name of CID 139733367 (CID 139733367) is not available.
What is the SMILES notation for CID 139733367?
The canonical SMILES for CID 139733367 is C[S+](=O)(C#Cc1ccccc1)CC(=O)c1ccc(C#N)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 139733367?
The InChIKey is NONCXOIFCMXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H14NO2S/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;1-22(21,12-11-15-5-3-2-4-6-15)14-18(20)17-9-7-16(13-19)8-10-17/h;2-10H,14H2,1H3/q-1;+1.
What are the key properties of CID 139733367?
CID 139733367 has a molecular weight of 987.42 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733367 is sourced from PubChem (CID 139733367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).