4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine

C90H74BBr2N9O3 — CID 158263437

IUPAC4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine
SMILESCCc1nc2c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2c3c(-c4ccc(Br)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2cc(-c3ccccc3NC(=O)c3ccc(Br)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C34H32BN3O2.C28H22BrN3O.C28H20BrN3/c1-6-29-37-32-28(38(29)24-12-8-7-9-13-24)21-20-26-25-14-10-11-15-27(25)36-31(30(26)32)22-16-18-23(19-17-22)35-39-33(2,3)34(4,5)40-35;1-2-27-30-25-18-20(14-17-26(25)32(27)22-8-4-3-5-9-22)23-10-6-7-11-24(23)31-28(33)19-12-15-21(29)16-13-19;1-2-25-31-28-24(32(25)20-8-4-3-5-9-20)17-16-22-21-10-6-7-11-23(21)30-27(26(22)28)18-12-14-19(29)15-13-18/h7-21H,6H2,1-5H3;3-18H,2H2,1H3,(H,31,33);3-17H,2H2,1H3
InChIKeyGIDPUSQYWQHNPD-UHFFFAOYSA-N
MW1500.26 g/mol
LogP22.24
Rot. Bonds12

About 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine

4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine (PubChem CID 158263437) has the molecular formula C90H74BBr2N9O3 and a molecular weight of 1500.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine.

Molecular Properties

Compound Name4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine
PubChem CID158263437
Molecular FormulaC90H74BBr2N9O3
Molecular Weight1500.26 g/mol
Exact Mass1497.44
IUPAC Name4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine
SMILESCCc1nc2c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2c3c(-c4ccc(Br)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2cc(-c3ccccc3NC(=O)c3ccc(Br)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C34H32BN3O2.C28H22BrN3O.C28H20BrN3/c1-6-29-37-32-28(38(29)24-12-8-7-9-13-24)21-20-26-25-14-10-11-15-27(25)36-31(30(26)32)22-16-18-23(19-17-22)35-39-33(2,3)34(4,5)40-35;1-2-27-30-25-18-20(14-17-26(25)32(27)22-8-4-3-5-9-22)23-10-6-7-11-24(23)31-28(33)19-12-15-21(29)16-13-19;1-2-25-31-28-24(32(25)20-8-4-3-5-9-20)17-16-22-21-10-6-7-11-23(21)30-27(26(22)28)18-12-14-19(29)15-13-18/h7-21H,6H2,1-5H3;3-18H,2H2,1H3,(H,31,33);3-17H,2H2,1H3
InChIKeyGIDPUSQYWQHNPD-UHFFFAOYSA-N
XLogP22.24
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.26
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine?
The IUPAC name of 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine (CID 158263437) is 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine.
What is the SMILES notation for 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine?
The canonical SMILES for 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2c3c(-c4ccc(Br)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.CCc1nc2cc(-c3ccccc3NC(=O)c3ccc(Br)cc3)ccc2n1-c1ccccc1.
What is the InChIKey of 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine?
The InChIKey is GIDPUSQYWQHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BN3O2.C28H22BrN3O.C28H20BrN3/c1-6-29-37-32-28(38(29)24-12-8-7-9-13-24)21-20-26-25-14-10-11-15-27(25)36-31(30(26)32)22-16-18-23(19-17-22)35-39-33(2,3)34(4,5)40-35;1-2-27-30-25-18-20(14-17-26(25)32(27)22-8-4-3-5-9-22)23-10-6-7-11-24(23)31-28(33)19-12-15-21(29)16-13-19;1-2-25-31-28-24(32(25)20-8-4-3-5-9-20)17-16-22-21-10-6-7-11-23(21)30-27(26(22)28)18-12-14-19(29)15-13-18/h7-21H,6H2,1-5H3;3-18H,2H2,1H3,(H,31,33);3-17H,2H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine?
4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine has a molecular weight of 1500.26 g/mol, XLogP of 22.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-ethyl-1-phenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine is sourced from PubChem (CID 158263437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).