2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C132H85B2BrCl2F6N12O4 — CID 162024776

About 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 162024776) has the molecular formula C132H85B2BrCl2F6N12O4 and a molecular weight of 2189.63 g/mol. Its IUPAC name is 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 162024776
• Molecular Formula: C132H85B2BrCl2F6N12O4
• Molecular Weight: 2189.63 g/mol
• Exact Mass: 2186.55
• IUPAC Name: 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.FC1(F)c2cc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(Br)cc21.OB(O)c1ccc2c3ccccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C47H27F2N5.C32H17ClF2N2.C21H22BN3O2.C19H13BN2O2.C13H6BrClF2/c48-47(49)38-25-30(31-20-24-36-33-15-7-8-16-37(33)46-50-40-17-9-10-18-41(40)54(46)42(36)27-31)19-22-34(38)35-23-21-32(26-39(35)47)45-52-43(28-11-3-1-4-12-28)51-44(53-45)29-13-5-2-6-14-29;33-20-11-14-23-22-12-9-18(15-26(22)32(34,35)27(23)17-20)19-10-13-24-21-5-1-2-6-25(21)31-36-28-7-3-4-8-29(28)37(31)30(24)16-19;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;23-20(24)12-9-10-14-13-5-1-2-6-15(13)19-21-16-7-3-4-8-17(16)22(19)18(14)11-12;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7/h1-27H;1-17H;5-14H,1-4H3;1-11,23-24H;1-6H
• InChIKey: YVFNTQHLOPTDHZ-UHFFFAOYSA-N
• XLogP: 32.20
• TPSA: 188.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.63
LogP ≤ 5	32.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 162024776) is 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.FC1(F)c2cc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(Br)cc21.OB(O)c1ccc2c3ccccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is YVFNTQHLOPTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27F2N5.C32H17ClF2N2.C21H22BN3O2.C19H13BN2O2.C13H6BrClF2/c48-47(49)38-25-30(31-20-24-36-33-15-7-8-16-37(33)46-50-40-17-9-10-18-41(40)54(46)42(36)27-31)19-22-34(38)35-23-21-32(26-39(35)47)45-52-43(28-11-3-1-4-12-28)51-44(53-45)29-13-5-2-6-14-29;33-20-11-14-23-22-12-9-18(15-26(22)32(34,35)27(23)17-20)19-10-13-24-21-5-1-2-6-25(21)31-36-28-7-3-4-8-29(28)37(31)30(24)16-19;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;23-20(24)12-9-10-14-13-5-1-2-6-15(13)19-21-16-7-3-4-8-17(16)22(19)18(14)11-12;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7/h1-27H;1-17H;5-14H,1-4H3;1-11,23-24H;1-6H.

What are the key properties of 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 2189.63 g/mol, XLogP of 32.20, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-chloro-9,9-difluorofluorene;11-(7-chloro-9,9-difluorofluoren-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-ylboronic acid;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 162024776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).