N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C85H78B2Br2N12O5 — CID 162142989

IUPACN-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cncc(-c2nc3ccccc3n2-c2ccccc2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1ccccc1Nc1ccccc1)c1cncc(Br)c1.c1ccc(-n2c(-c3cncc(-c4cncc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3ccccc32)cc1
InChIInChI=1S/C36H24N6.C18H14BrN3O.C18H12BrN3.C12H24B2O4.CH4/c1-3-11-29(12-4-1)41-33-17-9-7-15-31(33)39-35(41)27-19-25(21-37-23-27)26-20-28(24-38-22-26)36-40-32-16-8-10-18-34(32)42(36)30-13-5-2-6-14-30;19-14-10-13(11-20-12-14)18(23)22-17-9-5-4-8-16(17)21-15-6-2-1-3-7-15;19-14-10-13(11-20-12-14)18-21-16-8-4-5-9-17(16)22(18)15-6-2-1-3-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h1-24H;1-12,21H,(H,22,23);1-12H;1-8H3;1H4
InChIKeyZKEFAMQJZUAQKZ-UHFFFAOYSA-N
MW1529.07 g/mol
LogP20.73
Rot. Bonds12

About N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162142989) has the molecular formula C85H78B2Br2N12O5 and a molecular weight of 1529.07 g/mol. Its IUPAC name is N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162142989
Molecular FormulaC85H78B2Br2N12O5
Molecular Weight1529.07 g/mol
Exact Mass1526.48
IUPAC NameN-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cncc(-c2nc3ccccc3n2-c2ccccc2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1ccccc1Nc1ccccc1)c1cncc(Br)c1.c1ccc(-n2c(-c3cncc(-c4cncc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3ccccc32)cc1
InChIInChI=1S/C36H24N6.C18H14BrN3O.C18H12BrN3.C12H24B2O4.CH4/c1-3-11-29(12-4-1)41-33-17-9-7-15-31(33)39-35(41)27-19-25(21-37-23-27)26-20-28(24-38-22-26)36-40-32-16-8-10-18-34(32)42(36)30-13-5-2-6-14-30;19-14-10-13(11-20-12-14)18(23)22-17-9-5-4-8-16(17)21-15-6-2-1-3-7-15;19-14-10-13(11-20-12-14)18-21-16-8-4-5-9-17(16)22(18)15-6-2-1-3-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h1-24H;1-12,21H,(H,22,23);1-12H;1-8H3;1H4
InChIKeyZKEFAMQJZUAQKZ-UHFFFAOYSA-N
XLogP20.73
TPSA183.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.07
LogP ≤ 520.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-bromobenzaldehyde;2-(4-bromophenyl)-1-phenylbenzimidazole;iodomethane;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 159324856
benzene-1,3,5-tricarbonyl chloride;1-N,3-N-bis[2-(4-bromoanilino)phenyl]-5-[2-[2-(4-bromoanilino)phenyl]acetyl]benzene-1,3-dicarboxamide;2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole;2-N-(4-bromophenyl)benzene-1,2-diamine
CID 158426553
aniline;N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;1-bromo-2-nitrobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N,N-diphenyl-4-(1-phenylbenzimidazol-2-yl)aniline;hydron;2-nitro-N-phenylaniline;N-phenylaniline
CID 157442581
2-[4-[10-(6-bromo-3-pyridinyl)-9-phenylanthracen-2-yl]phenyl]-1-phenylbenzimidazole;methane;1-phenyl-2-[4-[9-phenyl-10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]anthracen-2-yl]phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158349516
2-[(5-bromopyridine-3-carbonyl)amino]benzoic acid
CID 805036
2-[2-(4-bromoanilino)phenyl]-1-phenylethanone;bis(1-(4-bromophenyl)-2-phenylbenzimidazole);2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161422630
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
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
N-(2-bromophenyl)-5-phenylpyridine-3-carboxamide
CID 99705381
5-bromo-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)pyridine-3-carboxamide
CID 16559398
5-bromo-N-(2-methylquinolin-8-yl)pyridine-3-carboxamide
CID 62954817
5-bromo-N-quinolin-8-ylpyridine-3-carboxamide
CID 837055

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162142989) is N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cncc(-c2nc3ccccc3n2-c2ccccc2)c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(Nc1ccccc1Nc1ccccc1)c1cncc(Br)c1.c1ccc(-n2c(-c3cncc(-c4cncc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3ccccc32)cc1.
What is the InChIKey of N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ZKEFAMQJZUAQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6.C18H14BrN3O.C18H12BrN3.C12H24B2O4.CH4/c1-3-11-29(12-4-1)41-33-17-9-7-15-31(33)39-35(41)27-19-25(21-37-23-27)26-20-28(24-38-22-26)36-40-32-16-8-10-18-34(32)42(36)30-13-5-2-6-14-30;19-14-10-13(11-20-12-14)18(23)22-17-9-5-4-8-16(17)21-15-6-2-1-3-7-15;19-14-10-13(11-20-12-14)18-21-16-8-4-5-9-17(16)22(18)15-6-2-1-3-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h1-24H;1-12,21H,(H,22,23);1-12H;1-8H3;1H4.
What are the key properties of N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1529.07 g/mol, XLogP of 20.73, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinophenyl)-5-bromopyridine-3-carboxamide;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;methane;1-phenyl-2-[5-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162142989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).