3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole

C43H41N4O4+ — CID 76785083

About 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole

3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole (PubChem CID 76785083) has the molecular formula C43H41N4O4+ and a molecular weight of 677.83 g/mol. Its IUPAC name is 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole.

Molecular Properties

• Compound Name: 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
• PubChem CID: 76785083
• Molecular Formula: C43H41N4O4+
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.31
• IUPAC Name: 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
• SMILES: CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C43H41N4O4/c1-42(30-32-18-12-10-13-19-32)36-28-34(46(48)49)24-26-38(36)44(3)40(42)22-16-8-6-5-7-9-17-23-41-43(2,31-33-20-14-11-15-21-33)37-29-35(47(50)51)25-27-39(37)45(41)4/h5-29H,30-31H2,1-4H3/q+1
• InChIKey: HWPOZBIWADLSIF-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 92.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole?

The IUPAC name of 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole (CID 76785083) is 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole.

What is the SMILES notation for 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole?

The canonical SMILES for 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole is CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole?

The InChIKey is HWPOZBIWADLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N4O4/c1-42(30-32-18-12-10-13-19-32)36-28-34(46(48)49)24-26-38(36)44(3)40(42)22-16-8-6-5-7-9-17-23-41-43(2,31-33-20-14-11-15-21-33)37-29-35(47(50)51)25-27-39(37)45(41)4/h5-29H,30-31H2,1-4H3/q+1.

What are the key properties of 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole?

3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole has a molecular weight of 677.83 g/mol, XLogP of 9.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole is sourced from PubChem (CID 76785083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).