CID 139733045

C42H19BF20O2S — CID 139733045

IUPAC—
SMILESCCOc1ccc(C[S+](C)(=O)C#Cc2ccccc2)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.C18H19O2S/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;1-3-20-18-11-9-17(10-12-18)15-21(2,19)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1
InChIKeyUPAICHHVULMRKR-UHFFFAOYSA-N
MW978.45 g/mol
LogP9.57
Rot. Bonds8

About CID 139733045

CID 139733045 (PubChem CID 139733045) has the molecular formula C42H19BF20O2S and a molecular weight of 978.45 g/mol.

Molecular Properties

Compound NameCID 139733045
PubChem CID139733045
Molecular FormulaC42H19BF20O2S
Molecular Weight978.45 g/mol
Exact Mass978.09
IUPAC Name—
SMILESCCOc1ccc(C[S+](C)(=O)C#Cc2ccccc2)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.C18H19O2S/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;1-3-20-18-11-9-17(10-12-18)15-21(2,19)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1
InChIKeyUPAICHHVULMRKR-UHFFFAOYSA-N
XLogP9.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.45
LogP ≤ 59.57
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 139733169
CID 139733169
CID 139732845
CID 139732845
CID 139732955
CID 139732955
CID 139733276
CID 139733276
CID 139733304
CID 139733304
CID 139732901
CID 139732901
(4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139727459
CID 139733367
CID 139733367
CID 139732812
CID 139732812
CID 139733468
CID 139733468
CID 139733161
CID 139733161
CID 139733382
CID 139733382

Frequently Asked Questions

What is the IUPAC name of CID 139733045?
The IUPAC name of CID 139733045 (CID 139733045) is not available.
What is the SMILES notation for CID 139733045?
The canonical SMILES for CID 139733045 is CCOc1ccc(C[S+](C)(=O)C#Cc2ccccc2)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 139733045?
The InChIKey is UPAICHHVULMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H19O2S/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;1-3-20-18-11-9-17(10-12-18)15-21(2,19)14-13-16-7-5-4-6-8-16/h;4-12H,3,15H2,1-2H3/q-1;+1.
What are the key properties of CID 139733045?
CID 139733045 has a molecular weight of 978.45 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733045 is sourced from PubChem (CID 139733045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).