3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C62H62B3BrN4O6 — CID 161440355

About 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161440355) has the molecular formula C62H62B3BrN4O6 and a molecular weight of 1071.54 g/mol. Its IUPAC name is 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161440355
• Molecular Formula: C62H62B3BrN4O6
• Molecular Weight: 1071.54 g/mol
• Exact Mass: 1070.41
• IUPAC Name: 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C
• InChI: InChI=1S/C28H25BN2O2.C22H13BrN2.C12H24B2O4/c1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;23-15-7-5-6-14(12-15)20-13-24-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)25-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3
• InChIKey: VZEOKJDSWUNZOO-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.54
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161440355) is 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.

What is the InChIKey of 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VZEOKJDSWUNZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BN2O2.C22H13BrN2.C12H24B2O4/c1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;23-15-7-5-6-14(12-15)20-13-24-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)22(21)25-20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3.

What are the key properties of 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1071.54 g/mol, XLogP of 14.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).