anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C61H32BF24NOS — CID 139744132

IUPACanthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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.O=C(c1c2ccccc2cc2ccccc12)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C29H20NOS/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;31-28(27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27)29-30(19-20-10-2-1-3-11-20)25-16-8-9-17-26(25)32-29/h1-12H;1-18H,19H2/q-1;+1
InChIKeyBDNKKWYJOYFCRA-UHFFFAOYSA-N
MW1293.76 g/mol
LogP17.99
Rot. Bonds8

About anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744132) has the molecular formula C61H32BF24NOS and a molecular weight of 1293.76 g/mol. Its IUPAC name is anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameanthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744132
Molecular FormulaC61H32BF24NOS
Molecular Weight1293.76 g/mol
Exact Mass1293.19
IUPAC Nameanthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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.O=C(c1c2ccccc2cc2ccccc12)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C32H12BF24.C29H20NOS/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;31-28(27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27)29-30(19-20-10-2-1-3-11-20)25-16-8-9-17-26(25)32-29/h1-12H;1-18H,19H2/q-1;+1
InChIKeyBDNKKWYJOYFCRA-UHFFFAOYSA-N
XLogP17.99
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.76
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744132) is anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide 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.O=C(c1c2ccccc2cc2ccccc12)c1sc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is BDNKKWYJOYFCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C29H20NOS/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;31-28(27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27)29-30(19-20-10-2-1-3-11-20)25-16-8-9-17-26(25)32-29/h1-12H;1-18H,19H2/q-1;+1.
What are the key properties of anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1293.76 g/mol, XLogP of 17.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)methanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).