CID 139732901

C54H31BF24O2S — CID 139732901

IUPAC—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1.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.C22H19O2S/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;1-25(23,17-16-19-8-4-2-5-9-19)18-20-12-14-22(15-13-20)24-21-10-6-3-7-11-21/h1-12H;2-15H,18H2,1H3/q-1;+1
InChIKeyDNIUHTOWSBQFQO-UHFFFAOYSA-N
MW1210.67 g/mol
LogP16.33
Rot. Bonds8

About CID 139732901

CID 139732901 (PubChem CID 139732901) has the molecular formula C54H31BF24O2S and a molecular weight of 1210.67 g/mol.

Molecular Properties

Compound NameCID 139732901
PubChem CID139732901
Molecular FormulaC54H31BF24O2S
Molecular Weight1210.67 g/mol
Exact Mass1210.18
IUPAC Name—
SMILESC[S+](=O)(C#Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1.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.C22H19O2S/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;1-25(23,17-16-19-8-4-2-5-9-19)18-20-12-14-22(15-13-20)24-21-10-6-3-7-11-21/h1-12H;2-15H,18H2,1H3/q-1;+1
InChIKeyDNIUHTOWSBQFQO-UHFFFAOYSA-N
XLogP16.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.67
LogP ≤ 516.33
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 139733506
CID 139733053
CID 139733053
CID 139733045
CID 139733045
CID 139733194
CID 139733194
CID 139748209
CID 139748209
CID 139733276
CID 139733276
CID 139732808
CID 139732808
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315
2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739539
CID 139732759
CID 139732759
1-[(4-ethoxyphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731722
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943

Frequently Asked Questions

What is the IUPAC name of CID 139732901?
The IUPAC name of CID 139732901 (CID 139732901) is not available.
What is the SMILES notation for CID 139732901?
The canonical SMILES for CID 139732901 is C[S+](=O)(C#Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1.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 139732901?
The InChIKey is DNIUHTOWSBQFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H19O2S/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;1-25(23,17-16-19-8-4-2-5-9-19)18-20-12-14-22(15-13-20)24-21-10-6-3-7-11-21/h1-12H;2-15H,18H2,1H3/q-1;+1.
What are the key properties of CID 139732901?
CID 139732901 has a molecular weight of 1210.67 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732901 is sourced from PubChem (CID 139732901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).