5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

C45H46B2Br2N2O5 — CID 90948025

About 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane

5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 90948025) has the molecular formula C45H46B2Br2N2O5 and a molecular weight of 876.30 g/mol. Its IUPAC name is 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 90948025
• Molecular Formula: C45H46B2Br2N2O5
• Molecular Weight: 876.30 g/mol
• Exact Mass: 874.20
• IUPAC Name: 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.COc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1C
• InChI: InChI=1S/C27H18Br2N2O.C18H28B2O4/c1-31-26-22-14-17(29)9-11-20(22)19-10-8-16(28)13-21(19)25(26)30-27(31)24-18-6-4-3-5-15(18)7-12-23(24)32-2;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h3-14H,1-2H3;9-12H,1-8H3
• InChIKey: LCIKQYROQBSUIQ-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.30
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 90948025) is 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.COc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1C.

What is the InChIKey of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?

The InChIKey is LCIKQYROQBSUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2N2O.C18H28B2O4/c1-31-26-22-14-17(29)9-11-20(22)19-10-8-16(28)13-21(19)25(26)30-27(31)24-18-6-4-3-5-15(18)7-12-23(24)32-2;1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h3-14H,1-2H3;9-12H,1-8H3.

What are the key properties of 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane?

5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 876.30 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-dibromo-2-(2-methoxynaphthalen-1-yl)-3-methylphenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90948025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).