CID 139732759

C51H29BF24N2OS — CID 139732759

IUPAC—
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC(C#N)=CC[S+](=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H12BF24.C19H17N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;20-13-19(14-21)11-12-23(22,15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-12H;1-11H,12,15-16H2/q-1;+1
InChIKeyLYLQXORGSUBPLL-UHFFFAOYSA-N
MW1184.64 g/mol
LogP15.07
Rot. Bonds10

About CID 139732759

CID 139732759 (PubChem CID 139732759) has the molecular formula C51H29BF24N2OS and a molecular weight of 1184.64 g/mol.

Molecular Properties

Compound NameCID 139732759
PubChem CID139732759
Molecular FormulaC51H29BF24N2OS
Molecular Weight1184.64 g/mol
Exact Mass1184.17
IUPAC Name—
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC(C#N)=CC[S+](=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H12BF24.C19H17N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;20-13-19(14-21)11-12-23(22,15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-12H;1-11H,12,15-16H2/q-1;+1
InChIKeyLYLQXORGSUBPLL-UHFFFAOYSA-N
XLogP15.07
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.64
LogP ≤ 515.07
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 139733466
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CID 139733194
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CID 139732901
CID 139732901
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
CID 139733053
CID 139733053
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
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CID 18783224

Frequently Asked Questions

What is the IUPAC name of CID 139732759?
The IUPAC name of CID 139732759 (CID 139732759) is not available.
What is the SMILES notation for CID 139732759?
The canonical SMILES for CID 139732759 is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.N#CC(C#N)=CC[S+](=O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 139732759?
The InChIKey is LYLQXORGSUBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C19H17N2OS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;20-13-19(14-21)11-12-23(22,15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-12H;1-11H,12,15-16H2/q-1;+1.
What are the key properties of CID 139732759?
CID 139732759 has a molecular weight of 1184.64 g/mol, XLogP of 15.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732759 is sourced from PubChem (CID 139732759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).