2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid

C114H76B2BrCl2F6N9O4 — CID 161119540

About 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid

2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid (PubChem CID 161119540) has the molecular formula C114H76B2BrCl2F6N9O4 and a molecular weight of 1922.34 g/mol. Its IUPAC name is 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid.

Molecular Properties

• Compound Name: 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid
• PubChem CID: 161119540
• Molecular Formula: C114H76B2BrCl2F6N9O4
• Molecular Weight: 1922.34 g/mol
• Exact Mass: 1919.47
• IUPAC Name: 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid
• SMILES: CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.FC1(F)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(Br)cc21.OB(O)c1nc2ccccc2c2ccccc12
• InChI: InChI=1S/C41H24F2N4.C26H14ClF2N.C21H22BN3O2.C13H10BNO2.C13H6BrClF2/c42-41(43)34-23-27(37-33-17-8-7-15-29(33)32-16-9-10-18-36(32)44-37)19-21-30(34)31-22-20-28(24-35(31)41)40-46-38(25-11-3-1-4-12-25)45-39(47-40)26-13-5-2-6-14-26;27-16-10-12-19-18-11-9-15(13-22(18)26(28,29)23(19)14-16)25-21-7-2-1-5-17(21)20-6-3-4-8-24(20)30-25;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;16-14(17)13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7/h1-24H;1-14H;5-14H,1-4H3;1-8,16-17H;1-6H
• InChIKey: UKTPCUKWQYEKHG-UHFFFAOYSA-N
• XLogP: 27.99
• TPSA: 174.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.34
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid?

The IUPAC name of 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid (CID 161119540) is 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid.

What is the SMILES notation for 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid?

The canonical SMILES for 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid is CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.FC1(F)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc21.FC1(F)c2cc(Cl)ccc2-c2ccc(Br)cc21.OB(O)c1nc2ccccc2c2ccccc12.

What is the InChIKey of 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid?

The InChIKey is UKTPCUKWQYEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F2N4.C26H14ClF2N.C21H22BN3O2.C13H10BNO2.C13H6BrClF2/c42-41(43)34-23-27(37-33-17-8-7-15-29(33)32-16-9-10-18-36(32)44-37)19-21-30(34)31-22-20-28(24-35(31)41)40-46-38(25-11-3-1-4-12-25)45-39(47-40)26-13-5-2-6-14-26;27-16-10-12-19-18-11-9-15(13-22(18)26(28,29)23(19)14-16)25-21-7-2-1-5-17(21)20-6-3-4-8-24(20)30-25;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;16-14(17)13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7/h1-24H;1-14H;5-14H,1-4H3;1-8,16-17H;1-6H.

What are the key properties of 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid?

2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid has a molecular weight of 1922.34 g/mol, XLogP of 27.99, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-chloro-9,9-difluorofluorene;6-(7-chloro-9,9-difluorofluoren-2-yl)phenanthridine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine;6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]phenanthridine;phenanthridin-6-ylboronic acid is sourced from PubChem (CID 161119540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).