3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C91H67BBr2N6O2 — CID 161262634

About 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 161262634) has the molecular formula C91H67BBr2N6O2 and a molecular weight of 1447.20 g/mol. Its IUPAC name is 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• PubChem CID: 161262634
• Molecular Formula: C91H67BBr2N6O2
• Molecular Weight: 1447.20 g/mol
• Exact Mass: 1444.38
• IUPAC Name: 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• SMILES: Brc1ccc2ccc3ccc(Br)cc3c2c1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc6c5c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C52H34N4.C25H25BN2O2.C14H8Br2/c1-3-11-43(12-4-1)55-49-17-9-7-15-47(49)53-51(55)39-27-19-35(20-28-39)41-31-25-37-23-24-38-26-32-42(34-46(38)45(37)33-41)36-21-29-40(30-22-36)52-54-48-16-8-10-18-50(48)56(52)44-13-5-2-6-14-44;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;15-11-5-3-9-1-2-10-4-6-12(16)8-14(10)13(9)7-11/h1-34H;5-17H,1-4H3;1-8H
• InChIKey: VCTJZBBAJRECDT-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 71.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.20
LogP ≤ 5	23.85
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 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The IUPAC name of 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 161262634) is 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc2ccc3ccc(Br)cc3c2c1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc6c5c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The InChIKey is VCTJZBBAJRECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C25H25BN2O2.C14H8Br2/c1-3-11-43(12-4-1)55-49-17-9-7-15-47(49)53-51(55)39-27-19-35(20-28-39)41-31-25-37-23-24-38-26-32-42(34-46(38)45(37)33-41)36-21-29-40(30-22-36)52-54-48-16-8-10-18-50(48)56(52)44-13-5-2-6-14-44;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;15-11-5-3-9-1-2-10-4-6-12(16)8-14(10)13(9)7-11/h1-34H;5-17H,1-4H3;1-8H.

What are the key properties of 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1447.20 g/mol, XLogP of 23.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 161262634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).