3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane

C94H64BBrN4O4 — CID 158252375

About 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane

3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane (PubChem CID 158252375) has the molecular formula C94H64BBrN4O4 and a molecular weight of 1404.29 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
• PubChem CID: 158252375
• Molecular Formula: C94H64BBrN4O4
• Molecular Weight: 1404.29 g/mol
• Exact Mass: 1402.42
• IUPAC Name: 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.CC1(C)OB(c2cccc3c2oc2ccc4ccccc4c23)OC1(C)C.c1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C44H26N2O.C28H17BrN2.C22H21BO3/c1-2-15-32-27(10-1)22-23-40-41(32)38-21-9-20-33(44(38)47-40)30-13-7-11-28(24-30)29-12-8-14-31(25-29)39-26-45-42-36-18-5-3-16-34(36)35-17-4-6-19-37(35)43(42)46-39;29-21-10-6-8-19(16-21)18-7-5-9-20(15-18)26-17-30-27-24-13-3-1-11-22(24)23-12-2-4-14-25(23)28(27)31-26;1-21(2)22(3,4)26-23(25-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)24-20(16)17/h1-26H;1-17H;5-13H,1-4H3
• InChIKey: GGWIMUGWMLXLBX-UHFFFAOYSA-N
• XLogP: 25.06
• TPSA: 96.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1404.29
LogP ≤ 5	25.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane?

The IUPAC name of 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane (CID 158252375) is 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane?

The canonical SMILES for 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane is Brc1cccc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.CC1(C)OB(c2cccc3c2oc2ccc4ccccc4c23)OC1(C)C.c1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane?

The InChIKey is GGWIMUGWMLXLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O.C28H17BrN2.C22H21BO3/c1-2-15-32-27(10-1)22-23-40-41(32)38-21-9-20-33(44(38)47-40)30-13-7-11-28(24-30)29-12-8-14-31(25-29)39-26-45-42-36-18-5-3-16-34(36)35-17-4-6-19-37(35)43(42)46-39;29-21-10-6-8-19(16-21)18-7-5-9-20(15-18)26-17-30-27-24-13-3-1-11-22(24)23-12-2-4-14-25(23)28(27)31-26;1-21(2)22(3,4)26-23(25-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)24-20(16)17/h1-26H;1-17H;5-13H,1-4H3.

What are the key properties of 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane?

3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane has a molecular weight of 1404.29 g/mol, XLogP of 25.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158252375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).