3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide

C58H67BN2 — CID 89314824

About 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide

3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide (PubChem CID 89314824) has the molecular formula C58H67BN2 and a molecular weight of 803.00 g/mol. Its IUPAC name is 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide.

Molecular Properties

• Compound Name: 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide
• PubChem CID: 89314824
• Molecular Formula: C58H67BN2
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.54
• IUPAC Name: 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide
• SMILES: CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C36H43N2.C22H24B/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h10-24H,7-9,25-26H2,1-6H3;4-18H,2-3,19H2,1H3/q+1;-1
• InChIKey: ZAMQNZNCXYPIDD-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.00
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide?

The IUPAC name of 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide (CID 89314824) is 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide.

What is the SMILES notation for 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide?

The canonical SMILES for 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide?

The InChIKey is ZAMQNZNCXYPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N2.C22H24B/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h10-24H,7-9,25-26H2,1-6H3;4-18H,2-3,19H2,1H3/q+1;-1.

What are the key properties of 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide?

3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide has a molecular weight of 803.00 g/mol, XLogP of 13.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[(1E,3E,5Z)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;butyl(triphenyl)boranuide is sourced from PubChem (CID 89314824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).