3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide

C122H85Br4N7O8 — CID 158250813

About 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide

3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide (PubChem CID 158250813) has the molecular formula C122H85Br4N7O8 and a molecular weight of 2096.68 g/mol. Its IUPAC name is 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide.

Molecular Properties

• Compound Name: 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide
• PubChem CID: 158250813
• Molecular Formula: C122H85Br4N7O8
• Molecular Weight: 2096.68 g/mol
• Exact Mass: 2091.32
• IUPAC Name: 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide
• SMILES: BrCc1ccc2ccccc2c1.BrCc1ccc2ccccc2c1.O=C1C2=C(N=CC2)C(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2c1n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.O=C1c2ccccc2C(=O)c2c1n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.O=C1c2ccccc2C(=O)c2c1ncn2Cc1ccc2ccccc2c1.[Br-].[Br-]
• InChI: InChI=1S/2C33H23N2O2.C22H14N2O2.C12H7NO2.2C11H9Br.2BrH/c2*36-32-28-11-5-6-12-29(28)33(37)31-30(32)34(19-22-13-15-24-7-1-3-9-26(24)17-22)21-35(31)20-23-14-16-25-8-2-4-10-27(25)18-23;25-21-17-7-3-4-8-18(17)22(26)20-19(21)23-13-24(20)12-14-9-10-15-5-1-2-6-16(15)11-14;14-11-7-3-1-2-4-8(7)12(15)10-9(11)5-6-13-10;2*12-8-9-5-6-10-3-1-2-4-11(10)7-9;;/h2*1-18,21H,19-20H2;1-11,13H,12H2;1-4,6H,5H2;2*1-7H,8H2;2*1H/q2*+1;;;;;;/p-2
• InChIKey: NTCMGRSTUVFHOL-UHFFFAOYSA-L
• XLogP: 19.04
• TPSA: 184.36 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.68
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide?

The IUPAC name of 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide (CID 158250813) is 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide.

What is the SMILES notation for 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide?

The canonical SMILES for 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide is BrCc1ccc2ccccc2c1.BrCc1ccc2ccccc2c1.O=C1C2=C(N=CC2)C(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2c1n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.O=C1c2ccccc2C(=O)c2c1n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.O=C1c2ccccc2C(=O)c2c1ncn2Cc1ccc2ccccc2c1.[Br-].[Br-].

What is the InChIKey of 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide?

The InChIKey is NTCMGRSTUVFHOL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H23N2O2.C22H14N2O2.C12H7NO2.2C11H9Br.2BrH/c2*36-32-28-11-5-6-12-29(28)33(37)31-30(32)34(19-22-13-15-24-7-1-3-9-26(24)17-22)21-35(31)20-23-14-16-25-8-2-4-10-27(25)18-23;25-21-17-7-3-4-8-18(17)22(26)20-19(21)23-13-24(20)12-14-9-10-15-5-1-2-6-16(15)11-14;14-11-7-3-1-2-4-8(7)12(15)10-9(11)5-6-13-10;2*12-8-9-5-6-10-3-1-2-4-11(10)7-9;;/h2*1-18,21H,19-20H2;1-11,13H,12H2;1-4,6H,5H2;2*1-7H,8H2;2*1H/q2*+1;;;;;;/p-2.

What are the key properties of 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide?

3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide has a molecular weight of 2096.68 g/mol, XLogP of 19.04, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-benzo[f]indole-4,9-dione;bis(1,3-bis(naphthalen-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione);bis(2-(bromomethyl)naphthalene);3-(naphthalen-2-ylmethyl)benzo[f]benzimidazole-4,9-dione;dibromide is sourced from PubChem (CID 158250813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).