1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene

C73H70B2F12N2O14 — CID 139180547

About 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene

1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene (PubChem CID 139180547) has the molecular formula C73H70B2F12N2O14 and a molecular weight of 1448.96 g/mol. Its IUPAC name is 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene.

Molecular Properties

• Compound Name: 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene
• PubChem CID: 139180547
• Molecular Formula: C73H70B2F12N2O14
• Molecular Weight: 1448.96 g/mol
• Exact Mass: 1448.48
• IUPAC Name: 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene
• SMILES: Cc1ccccc1.FC(F)(F)c1cc([B-]2([n+]3ccc(-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.c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCO2
• InChI: InChI=1S/C38H22B2F12N2O4.C28H40O10.C7H8/c41-35(42,43)25-17-26(36(44,45)46)20-29(19-25)39(55-31-5-1-2-6-32(31)56-39)53-13-9-23(10-14-53)24-11-15-54(16-12-24)40(57-33-7-3-4-8-34(33)58-40)30-21-27(37(47,48)49)18-28(22-30)38(50,51)52;1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-7-5-3-2-4-6-7/h1-22H;1-8H,9-24H2;2-6H,1H3
• InChIKey: KLDKGORGKLSMDA-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 136.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.96
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene?

The IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene (CID 139180547) is 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene.

What is the SMILES notation for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene?

The canonical SMILES for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene is Cc1ccccc1.FC(F)(F)c1cc([B-]2([n+]3ccc(-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.c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCOCCO2.

What is the InChIKey of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene?

The InChIKey is KLDKGORGKLSMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22B2F12N2O4.C28H40O10.C7H8/c41-35(42,43)25-17-26(36(44,45)46)20-29(19-25)39(55-31-5-1-2-6-32(31)56-39)53-13-9-23(10-14-53)24-11-15-54(16-12-24)40(57-33-7-3-4-8-34(33)58-40)30-21-27(37(47,48)49)18-28(22-30)38(50,51)52;1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-7-5-3-2-4-6-7/h1-22H;1-8H,9-24H2;2-6H,1H3.

What are the key properties of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene?

1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene has a molecular weight of 1448.96 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium;2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;toluene is sourced from PubChem (CID 139180547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).