9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride

C67H61BBrClN10O7 — CID 158684643

About 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride

9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride (PubChem CID 158684643) has the molecular formula C67H61BBrClN10O7 and a molecular weight of 1244.46 g/mol. Its IUPAC name is 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride.

Molecular Properties

• Compound Name: 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride
• PubChem CID: 158684643
• Molecular Formula: C67H61BBrClN10O7
• Molecular Weight: 1244.46 g/mol
• Exact Mass: 1242.37
• IUPAC Name: 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride
• SMILES: Brc1cc[nH+]cc1.C.Nc1cccc2c1NCCNC2=O.O=C1NCCn2c(-c3ccc(-c4ccncc4)cc3)nc3cccc1c32.O=Cc1ccc(-c2ccncc2)cc1.O=Cc1ccc(-c2ccncc2)cc1.O=Cc1ccc(B(O)O)cc1.[Cl-]
• InChI: InChI=1S/C21H16N4O.2C12H9NO.C9H11N3O.C7H7BO3.C5H4BrN.CH4.ClH/c26-21-17-2-1-3-18-19(17)25(13-12-23-21)20(24-18)16-6-4-14(5-7-16)15-8-10-22-11-9-15;2*14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12;10-7-3-1-2-6-8(7)11-4-5-12-9(6)13;9-5-6-1-3-7(4-2-6)8(10)11;6-5-1-3-7-4-2-5;;/h1-11H,12-13H2,(H,23,26);2*1-9H;1-3,11H,4-5,10H2,(H,12,13);1-5,10-11H;1-4H;1H4;1H
• InChIKey: CULVJIFCUZWDKE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 258.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1244.46
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride?

The IUPAC name of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride (CID 158684643) is 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride.

What is the SMILES notation for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride?

The canonical SMILES for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride is Brc1cc[nH+]cc1.C.Nc1cccc2c1NCCNC2=O.O=C1NCCn2c(-c3ccc(-c4ccncc4)cc3)nc3cccc1c32.O=Cc1ccc(-c2ccncc2)cc1.O=Cc1ccc(-c2ccncc2)cc1.O=Cc1ccc(B(O)O)cc1.[Cl-].

What is the InChIKey of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride?

The InChIKey is CULVJIFCUZWDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.2C12H9NO.C9H11N3O.C7H7BO3.C5H4BrN.CH4.ClH/c26-21-17-2-1-3-18-19(17)25(13-12-23-21)20(24-18)16-6-4-14(5-7-16)15-8-10-22-11-9-15;2*14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12;10-7-3-1-2-6-8(7)11-4-5-12-9(6)13;9-5-6-1-3-7(4-2-6)8(10)11;6-5-1-3-7-4-2-5;;/h1-11H,12-13H2,(H,23,26);2*1-9H;1-3,11H,4-5,10H2,(H,12,13);1-5,10-11H;1-4H;1H4;1H.

What are the key properties of 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride?

9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride has a molecular weight of 1244.46 g/mol, XLogP of 7.14, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;4-bromopyridin-1-ium;(4-formylphenyl)boronic acid;methane;bis(4-pyridin-4-ylbenzaldehyde);2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;chloride is sourced from PubChem (CID 158684643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).