2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C128H65B4F6N5O12 — CID 158404943

About 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 158404943) has the molecular formula C128H65B4F6N5O12 and a molecular weight of 2022.19 g/mol. Its IUPAC name is 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 158404943
• Molecular Formula: C128H65B4F6N5O12
• Molecular Weight: 2022.19 g/mol
• Exact Mass: 2021.49
• IUPAC Name: 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1cc2c3c(c1)Oc1cc(C(F)(F)F)cc4c1B3c1c(cc(C(F)(F)F)cc1O4)O2.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5c6c(c4)Oc4cccc7c4B6c4c(cccc4O5)O7)c4ccccc34)n2)cc1.c1ccc(-c2nc3c(ccc4cc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c(-c5ccccc5)nc43)cc2-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)cc1
• InChI: InChI=1S/C60H30B2N2O6.C47H26BN3O3.C21H9BF6O3/c1-3-11-31(12-4-1)57-37(35-27-47-55-48(28-35)68-44-20-8-16-40-52(44)61(55)51-39(65-40)15-7-19-43(51)67-47)25-33-23-24-34-26-38(58(32-13-5-2-6-14-32)64-60(34)59(33)63-57)36-29-49-56-50(30-36)70-46-22-10-18-42-54(46)62(56)53-41(66-42)17-9-21-45(53)69-49;1-3-13-27(14-4-1)45-49-46(28-15-5-2-6-16-28)51-47(50-45)41-32-19-9-7-17-30(32)40(31-18-8-10-20-33(31)41)29-25-38-44-39(26-29)54-37-24-12-22-35-43(37)48(44)42-34(52-35)21-11-23-36(42)53-38;1-8-2-11-17-12(3-8)30-14-5-10(21(26,27)28)7-16-19(14)22(17)18-13(29-11)4-9(20(23,24)25)6-15(18)31-16/h1-30H;1-26H;2-7H,1H3
• InChIKey: GYOJACWXTFBHPK-UHFFFAOYSA-N
• XLogP: 25.66
• TPSA: 175.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.19
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 158404943) is 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1cc2c3c(c1)Oc1cc(C(F)(F)F)cc4c1B3c1c(cc(C(F)(F)F)cc1O4)O2.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4cc5c6c(c4)Oc4cccc7c4B6c4c(cccc4O5)O7)c4ccccc34)n2)cc1.c1ccc(-c2nc3c(ccc4cc(-c5cc6c7c(c5)Oc5cccc8c5B7c5c(cccc5O6)O8)c(-c5ccccc5)nc43)cc2-c2cc3c4c(c2)Oc2cccc5c2B4c2c(cccc2O3)O5)cc1.

What is the InChIKey of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is GYOJACWXTFBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30B2N2O6.C47H26BN3O3.C21H9BF6O3/c1-3-11-31(12-4-1)57-37(35-27-47-55-48(28-35)68-44-20-8-16-40-52(44)61(55)51-39(65-40)15-7-19-43(51)67-47)25-33-23-24-34-26-38(58(32-13-5-2-6-14-32)64-60(34)59(33)63-57)36-29-49-56-50(30-36)70-46-22-10-18-42-54(46)62(56)53-41(66-42)17-9-21-45(53)69-49;1-3-13-27(14-4-1)45-49-46(28-15-5-2-6-16-28)51-47(50-45)41-32-19-9-7-17-30(32)40(31-18-8-10-20-33(31)41)29-25-38-44-39(26-29)54-37-24-12-22-35-43(37)48(44)42-34(52-35)21-11-23-36(42)53-38;1-8-2-11-17-12(3-8)30-14-5-10(21(26,27)28)7-16-19(14)22(17)18-13(29-11)4-9(20(23,24)25)6-15(18)31-16/h1-30H;1-26H;2-7H,1H3.

What are the key properties of 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 2022.19 g/mol, XLogP of 25.66, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 158404943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).