5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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

C47H45B2Br2F3N2O5 — CID 90991991

IUPAC5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.COc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H17Br2F3N2O.C18H28B2O4/c1-37-21-9-5-16(6-10-21)28-35-26-24-14-18(30)7-11-22(24)23-12-8-19(31)15-25(23)27(26)36(28)20-4-2-3-17(13-20)29(32,33)34;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/h2-15H,1H3;9-12H,1-8H3
InChIKeyGMNLMCFVEOMYNO-UHFFFAOYSA-N
MW956.31 g/mol
LogP11.84
Rot. Bonds5

About 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 90991991) has the molecular formula C47H45B2Br2F3N2O5 and a molecular weight of 956.31 g/mol. Its IUPAC name is 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 Name5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 CID90991991
Molecular FormulaC47H45B2Br2F3N2O5
Molecular Weight956.31 g/mol
Exact Mass954.18
IUPAC Name5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.COc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H17Br2F3N2O.C18H28B2O4/c1-37-21-9-5-16(6-10-21)28-35-26-24-14-18(30)7-11-22(24)23-12-8-19(31)15-25(23)27(26)36(28)20-4-2-3-17(13-20)29(32,33)34;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/h2-15H,1H3;9-12H,1-8H3
InChIKeyGMNLMCFVEOMYNO-UHFFFAOYSA-N
XLogP11.84
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.31
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 with MolForge

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Related Compounds

5,10-Dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 57667635
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 57667724
4-[5,10-Dibromo-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]phenol
CID 136193953
4-[5,10-Dibromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrophenanthro[9,10-d]imidazol-2-yl]phenol
CID 136459631
3-(Bromomethyl)heptane;5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;4-[5,10-dibromo-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]phenol
CID 161566639
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;methane;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 161641096
N,N-bis(4-methoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazol-2-yl]aniline
CID 171770846
1-Phenyl-2-(4-methoxyphenyl)phenanthroimidazole
CID 138374087
6,9-Dibromo-2-(2-methoxyphenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 156580152
5,10-Dibromo-2-(3,4-dimethoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 57667608
5,10-Dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole
CID 57667610
5,10-Dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole
CID 57667614

Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 90991991) is 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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.COc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 GMNLMCFVEOMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2F3N2O.C18H28B2O4/c1-37-21-9-5-16(6-10-21)28-35-26-24-14-18(30)7-11-22(24)23-12-8-19(31)15-25(23)27(26)36(28)20-4-2-3-17(13-20)29(32,33)34;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/h2-15H,1H3;9-12H,1-8H3.
What are the key properties of 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 956.31 g/mol, XLogP of 11.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[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 90991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).