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

C112H88Br4ClN12O6+ — CID 157442581

IUPACaniline;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
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Nc1ccccc1.[H+].c1ccc(N(c2ccccc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C31H23N3.C19H15BrN2O.C19H13BrN2.C12H10N2O2.C12H11N.C7H4BrClO.C6H4BrNO2.C6H7N/c1-4-12-25(13-5-1)33(26-14-6-2-7-15-26)28-22-20-24(21-23-28)31-32-29-18-10-11-19-30(29)34(31)27-16-8-3-9-17-27;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h1-23H;1-13,21H,(H,22,23);1-13H;1-9,13H;1-10,13H;2*1-4H;1-5H,7H2/p+1
InChIKeyBRVNBRGUXJIFCC-UHFFFAOYSA-O
MW2053.08 g/mol
LogP32.40
Rot. Bonds18

About 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

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 (PubChem CID 157442581) has the molecular formula C112H88Br4ClN12O6+ and a molecular weight of 2053.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameaniline;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
PubChem CID157442581
Molecular FormulaC112H88Br4ClN12O6+
Molecular Weight2053.08 g/mol
Exact Mass2047.34
IUPAC Nameaniline;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
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Nc1ccccc1.[H+].c1ccc(N(c2ccccc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C31H23N3.C19H15BrN2O.C19H13BrN2.C12H10N2O2.C12H11N.C7H4BrClO.C6H4BrNO2.C6H7N/c1-4-12-25(13-5-1)33(26-14-6-2-7-15-26)28-22-20-24(21-23-28)31-32-29-18-10-11-19-30(29)34(31)27-16-8-3-9-17-27;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h1-23H;1-13,21H,(H,22,23);1-13H;1-9,13H;1-10,13H;2*1-4H;1-5H,7H2/p+1
InChIKeyBRVNBRGUXJIFCC-UHFFFAOYSA-O
XLogP32.40
TPSA233.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002053.08
LogP ≤ 532.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
aniline;benzaldehyde;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;5-bromo-1,2-diphenylbenzimidazole;4-bromo-N-[2-(1,2-diphenylbenzimidazol-5-yl)phenyl]benzamide;4-(4-bromophenyl)-1,2-diphenylimidazo[4,5-i]phenanthridine;1,4-dibromo-2-nitrobenzene;2-(1,2-diphenylbenzimidazol-5-yl)aniline;1,2-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1,2-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[4,5-i]phenanthridine;4-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
CID 161477655
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 163796534
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
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
4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 154031427
4-bromo-N-[2-(4-bromoanilino)phenyl]benzamide
CID 70803763
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
N-(3-bromo-1-benzofuran-2-yl)-4-(1-phenylbenzimidazol-2-yl)benzamide
CID 170065144
N-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]aniline
CID 121337566
4-[2-(4-methylsulfonylphenyl)benzimidazol-1-yl]-N-phenylaniline
CID 58317784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Nc1ccccc1.[H+].c1ccc(N(c2ccccc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is BRVNBRGUXJIFCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23N3.C19H15BrN2O.C19H13BrN2.C12H10N2O2.C12H11N.C7H4BrClO.C6H4BrNO2.C6H7N/c1-4-12-25(13-5-1)33(26-14-6-2-7-15-26)28-22-20-24(21-23-28)31-32-29-18-10-11-19-30(29)34(31)27-16-8-3-9-17-27;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10;7-6-4-2-1-3-5-6/h1-23H;1-13,21H,(H,22,23);1-13H;1-9,13H;1-10,13H;2*1-4H;1-5H,7H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 2053.08 g/mol, XLogP of 32.40, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).