4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

C126H96B5F10N17O7S — CID 158755306

About 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (PubChem CID 158755306) has the molecular formula C126H96B5F10N17O7S and a molecular weight of 2236.37 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• PubChem CID: 158755306
• Molecular Formula: C126H96B5F10N17O7S
• Molecular Weight: 2236.37 g/mol
• Exact Mass: 2235.77
• IUPAC Name: 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
• SMILES: CCn1c([N+]2=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3O[B-]2(F)F)nc2ccccc21.F[B-]1(F)Oc2c(cc3c4c2CCCN4CCC3)C=[N+]1c1nc2ccccc2o1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2[nH]1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2o1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2s1
• InChI: InChI=1S/C28H23BF2N4O.C26H19BF2N4O.C26H18BF2N3O2.C26H18BF2N3OS.C20H18BF2N3O2/c1-2-33-26-16-10-9-15-25(26)32-28(33)34-20-21-17-18-24(19-27(21)36-29(34,30)31)35(22-11-5-3-6-12-22)23-13-7-4-8-14-23;28-27(29)32(26-30-23-13-7-8-14-24(23)31-26)18-19-15-16-22(17-25(19)34-27)33(20-9-3-1-4-10-20)21-11-5-2-6-12-21;28-27(29)31(26-30-23-13-7-8-14-24(23)33-26)18-19-15-16-22(17-25(19)34-27)32(20-9-3-1-4-10-20)21-11-5-2-6-12-21;28-27(29)31(26-30-23-13-7-8-14-25(23)34-26)18-19-15-16-22(17-24(19)33-27)32(20-9-3-1-4-10-20)21-11-5-2-6-12-21;22-21(23)26(20-24-16-7-1-2-8-17(16)27-20)12-14-11-13-5-3-9-25-10-4-6-15(18(13)25)19(14)28-21/h3-20H,2H2,1H3;1-18H,(H,30,31);2*1-18H;1-2,7-8,11-12H,3-6,9-10H2
• InChIKey: INZOHWWLSNMUCF-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 188.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.37
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The IUPAC name of 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (CID 158755306) is 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The canonical SMILES for 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is CCn1c([N+]2=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3O[B-]2(F)F)nc2ccccc21.F[B-]1(F)Oc2c(cc3c4c2CCCN4CCC3)C=[N+]1c1nc2ccccc2o1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2[nH]1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2o1.F[B-]1(F)Oc2cc(N(c3ccccc3)c3ccccc3)ccc2C=[N+]1c1nc2ccccc2s1.

What is the InChIKey of 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

The InChIKey is INZOHWWLSNMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BF2N4O.C26H19BF2N4O.C26H18BF2N3O2.C26H18BF2N3OS.C20H18BF2N3O2/c1-2-33-26-16-10-9-15-25(26)32-28(33)34-20-21-17-18-24(19-27(21)36-29(34,30)31)35(22-11-5-3-6-12-22)23-13-7-4-8-14-23;28-27(29)32(26-30-23-13-7-8-14-24(23)31-26)18-19-15-16-22(17-25(19)34-27)33(20-9-3-1-4-10-20)21-11-5-2-6-12-21;28-27(29)31(26-30-23-13-7-8-14-24(23)33-26)18-19-15-16-22(17-25(19)34-27)32(20-9-3-1-4-10-20)21-11-5-2-6-12-21;28-27(29)31(26-30-23-13-7-8-14-25(23)34-26)18-19-15-16-22(17-24(19)33-27)32(20-9-3-1-4-10-20)21-11-5-2-6-12-21;22-21(23)26(20-24-16-7-1-2-8-17(16)27-20)12-14-11-13-5-3-9-25-10-4-6-15(18(13)25)19(14)28-21/h3-20H,2H2,1H3;1-18H,(H,30,31);2*1-18H;1-2,7-8,11-12H,3-6,9-10H2.

What are the key properties of 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?

4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine has a molecular weight of 2236.37 g/mol, XLogP of 31.80, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzothiazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;4-(1,3-benzoxazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine;5-(1,3-benzoxazol-2-yl)-4,4-difluoro-3-oxa-13-aza-5-azonia-4-boranuidatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene;4-(1-ethylbenzimidazol-2-yl)-3,3-difluoro-N,N-diphenyl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is sourced from PubChem (CID 158755306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).