bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene

C178H176B4F24N4O28 — CID 139180546

About bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene

bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene (PubChem CID 139180546) has the molecular formula C178H176B4F24N4O28 and a molecular weight of 3318.57 g/mol. Its IUPAC name is bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene.

Molecular Properties

• Compound Name: bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene
• PubChem CID: 139180546
• Molecular Formula: C178H176B4F24N4O28
• Molecular Weight: 3318.57 g/mol
• Exact Mass: 3317.25
• IUPAC Name: bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene
• SMILES: Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
• InChI: InChI=1S/2C40H24B2F12N2O4.2C28H40O10.6C7H8/c2*43-37(44,45)27-19-28(38(46,47)48)22-31(21-27)41(57-33-5-1-2-6-34(33)58-41)55-15-11-25(12-16-55)9-10-26-13-17-56(18-14-26)42(59-35-7-3-4-8-36(35)60-42)32-23-29(39(49,50)51)20-30(24-32)40(52,53)54;2*1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;6*1-7-5-3-2-4-6-7/h2*1-24H;2*1-8H,9-24H2;6*2-6H,1H3/b2*10-9+
• InChIKey: ZTGXUUFNQWDEGL-ADIHSGQXSA-N
• XLogP: 35.68
• TPSA: 273.96 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3318.57
LogP ≤ 5	35.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene?

The IUPAC name of bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene (CID 139180546) is bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene.

What is the SMILES notation for bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene?

The canonical SMILES for bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.

What is the InChIKey of bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene?

The InChIKey is ZTGXUUFNQWDEGL-ADIHSGQXSA-N. The full InChI is InChI=1S/2C40H24B2F12N2O4.2C28H40O10.6C7H8/c2*43-37(44,45)27-19-28(38(46,47)48)22-31(21-27)41(57-33-5-1-2-6-34(33)58-41)55-15-11-25(12-16-55)9-10-26-13-17-56(18-14-26)42(59-35-7-3-4-8-36(35)60-42)32-23-29(39(49,50)51)20-30(24-32)40(52,53)54;2*1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;6*1-7-5-3-2-4-6-7/h2*1-24H;2*1-8H,9-24H2;6*2-6H,1H3/b2*10-9+;;;;;;;;.

What are the key properties of bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene?

bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene has a molecular weight of 3318.57 g/mol, XLogP of 35.68, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium);bis(2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene);toluene is sourced from PubChem (CID 139180546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).