CID 139732941

C61H40BF24NO2S — CID 139732941

IUPAC—
SMILESC[S+](=O)(CC(=O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1.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
InChIInChI=1S/C32H12BF24.C29H28NO2S/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;1-33(32,28-15-9-4-10-16-28)23-29(31)26-17-19-27(20-18-26)30(21-24-11-5-2-6-12-24)22-25-13-7-3-8-14-25/h1-12H;2-20H,21-23H2,1H3/q-1;+1
InChIKeyWTZGZOWDXAFMJH-UHFFFAOYSA-N
MW1317.83 g/mol
LogP17.48
Rot. Bonds13

About CID 139732941

CID 139732941 (PubChem CID 139732941) has the molecular formula C61H40BF24NO2S and a molecular weight of 1317.83 g/mol.

Molecular Properties

Compound NameCID 139732941
PubChem CID139732941
Molecular FormulaC61H40BF24NO2S
Molecular Weight1317.83 g/mol
Exact Mass1317.25
IUPAC Name—
SMILESC[S+](=O)(CC(=O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1.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
InChIInChI=1S/C32H12BF24.C29H28NO2S/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;1-33(32,28-15-9-4-10-16-28)23-29(31)26-17-19-27(20-18-26)30(21-24-11-5-2-6-12-24)22-25-13-7-3-8-14-25/h1-12H;2-20H,21-23H2,1H3/q-1;+1
InChIKeyWTZGZOWDXAFMJH-UHFFFAOYSA-N
XLogP17.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.83
LogP ≤ 517.48
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 139733562
CID 139733562
CID 139733556
CID 139733556
CID 139733194
CID 139733194
CID 139733506
CID 139733506
CID 139733177
CID 139733177
CID 139733083
CID 139733083
CID 139733226
CID 139733226
CID 139733633
CID 139733633
CID 139733053
CID 139733053
CID 139733209
CID 139733209
CID 139733627
CID 139733627
2-[4-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732010

Frequently Asked Questions

What is the IUPAC name of CID 139732941?
The IUPAC name of CID 139732941 (CID 139732941) is not available.
What is the SMILES notation for CID 139732941?
The canonical SMILES for CID 139732941 is C[S+](=O)(CC(=O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1.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.
What is the InChIKey of CID 139732941?
The InChIKey is WTZGZOWDXAFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C29H28NO2S/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;1-33(32,28-15-9-4-10-16-28)23-29(31)26-17-19-27(20-18-26)30(21-24-11-5-2-6-12-24)22-25-13-7-3-8-14-25/h1-12H;2-20H,21-23H2,1H3/q-1;+1.
What are the key properties of CID 139732941?
CID 139732941 has a molecular weight of 1317.83 g/mol, XLogP of 17.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732941 is sourced from PubChem (CID 139732941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).