CID 139732738

C49H29BF24O4S — CID 139732738

IUPAC—
SMILESCC(=O)Oc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyCCMRCPHLSKAHOH-UHFFFAOYSA-N
MW1180.60 g/mol
LogP14.20
Rot. Bonds9

About CID 139732738

CID 139732738 (PubChem CID 139732738) has the molecular formula C49H29BF24O4S and a molecular weight of 1180.60 g/mol.

Molecular Properties

Compound NameCID 139732738
PubChem CID139732738
Molecular FormulaC49H29BF24O4S
Molecular Weight1180.60 g/mol
Exact Mass1180.15
IUPAC Name—
SMILESCC(=O)Oc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyCCMRCPHLSKAHOH-UHFFFAOYSA-N
XLogP14.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.60
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139732738?
The IUPAC name of CID 139732738 (CID 139732738) is not available.
What is the SMILES notation for CID 139732738?
The canonical SMILES for CID 139732738 is CC(=O)Oc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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 139732738?
The InChIKey is CCMRCPHLSKAHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1.
What are the key properties of CID 139732738?
CID 139732738 has a molecular weight of 1180.60 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732738 is sourced from PubChem (CID 139732738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).