2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine

C127H95Br4N17 — CID 157161514

IUPAC2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine
SMILESBrc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Nc1ccccc1Br.Nc1ccccc1Nc1ccccc1.c1ccc(Nc2ccccc2Nc2ccccc2Cc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)cc1
InChIInChI=1S/C38H29N5.2C26H18BrN3.C19H12BrN3.C12H12N2.C6H6BrN/c1-2-15-29(16-3-1)39-32-19-6-7-20-33(32)40-31-18-5-4-14-28(31)25-27-13-12-17-30(26-27)42-36-23-10-11-24-37(36)43-35-22-9-8-21-34(35)41-38(42)43;2*27-21-11-2-1-9-19(21)16-18-8-7-10-20(17-18)29-24-14-5-6-15-25(24)30-23-13-4-3-12-22(23)28-26(29)30;20-13-6-5-7-14(12-13)22-17-10-3-4-11-18(17)23-16-9-2-1-8-15(16)21-19(22)23;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h1-24,26,39-40H,25H2;2*1-15,17H,16H2;1-12H;1-9,14H,13H2;1-4H,8H2
InChIKeyAMKWBDZMRITNDT-UHFFFAOYSA-N
MW2178.89 g/mol
LogP33.32
Rot. Bonds16

About 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine

2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine (PubChem CID 157161514) has the molecular formula C127H95Br4N17 and a molecular weight of 2178.89 g/mol. Its IUPAC name is 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine
PubChem CID157161514
Molecular FormulaC127H95Br4N17
Molecular Weight2178.89 g/mol
Exact Mass2173.47
IUPAC Name2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine
SMILESBrc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Nc1ccccc1Br.Nc1ccccc1Nc1ccccc1.c1ccc(Nc2ccccc2Nc2ccccc2Cc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)cc1
InChIInChI=1S/C38H29N5.2C26H18BrN3.C19H12BrN3.C12H12N2.C6H6BrN/c1-2-15-29(16-3-1)39-32-19-6-7-20-33(32)40-31-18-5-4-14-28(31)25-27-13-12-17-30(26-27)42-36-23-10-11-24-37(36)43-35-22-9-8-21-34(35)41-38(42)43;2*27-21-11-2-1-9-19(21)16-18-8-7-10-20(17-18)29-24-14-5-6-15-25(24)30-23-13-4-3-12-22(23)28-26(29)30;20-13-6-5-7-14(12-13)22-17-10-3-4-11-18(17)23-16-9-2-1-8-15(16)21-19(22)23;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h1-24,26,39-40H,25H2;2*1-15,17H,16H2;1-12H;1-9,14H,13H2;1-4H,8H2
InChIKeyAMKWBDZMRITNDT-UHFFFAOYSA-N
XLogP33.32
TPSA177.05 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002178.89
LogP ≤ 533.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine (CID 157161514) is 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine is Brc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Brc1ccccc1Cc1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.Nc1ccccc1Br.Nc1ccccc1Nc1ccccc1.c1ccc(Nc2ccccc2Nc2ccccc2Cc2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)cc1.
What is the InChIKey of 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine?
The InChIKey is AMKWBDZMRITNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5.2C26H18BrN3.C19H12BrN3.C12H12N2.C6H6BrN/c1-2-15-29(16-3-1)39-32-19-6-7-20-33(32)40-31-18-5-4-14-28(31)25-27-13-12-17-30(26-27)42-36-23-10-11-24-37(36)43-35-22-9-8-21-34(35)41-38(42)43;2*27-21-11-2-1-9-19(21)16-18-8-7-10-20(17-18)29-24-14-5-6-15-25(24)30-23-13-4-3-12-22(23)28-26(29)30;20-13-6-5-7-14(12-13)22-17-10-3-4-11-18(17)23-16-9-2-1-8-15(16)21-19(22)23;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8/h1-24,26,39-40H,25H2;2*1-15,17H,16H2;1-12H;1-9,14H,13H2;1-4H,8H2.
What are the key properties of 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine?
2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine has a molecular weight of 2178.89 g/mol, XLogP of 33.32, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]methyl]phenyl]-1-N-phenylbenzene-1,2-diamine;2-bromoaniline;5-(3-bromophenyl)benzimidazolo[1,2-a]benzimidazole;bis(5-[3-[(2-bromophenyl)methyl]phenyl]benzimidazolo[1,2-a]benzimidazole);2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 157161514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).