2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile

C46H46IN4O+ — CID 163732433

About 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile

2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile (PubChem CID 163732433) has the molecular formula C46H46IN4O+ and a molecular weight of 797.80 g/mol. Its IUPAC name is 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile
• PubChem CID: 163732433
• Molecular Formula: C46H46IN4O+
• Molecular Weight: 797.80 g/mol
• Exact Mass: 797.27
• IUPAC Name: 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile
• SMILES: CCCCCCCC[N+]1=C(/C=C2\C(OC)=C(/C=C3/N(I)c4ccc5ccccc5c4C3(C)C)C2=C(C#N)C#N)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C46H46IN4O/c1-7-8-9-10-11-16-25-50-37-23-21-30-17-12-14-19-33(30)42(37)45(2,3)39(50)26-35-41(32(28-48)29-49)36(44(35)52-6)27-40-46(4,5)43-34-20-15-13-18-31(34)22-24-38(43)51(40)47/h12-15,17-24,26-27H,7-11,16,25H2,1-6H3/q+1
• InChIKey: LATFKZIUCACKDA-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 63.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.80
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile (CID 163732433) is 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile is CCCCCCCC[N+]1=C(/C=C2\C(OC)=C(/C=C3/N(I)c4ccc5ccccc5c4C3(C)C)C2=C(C#N)C#N)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile?

The InChIKey is LATFKZIUCACKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46IN4O/c1-7-8-9-10-11-16-25-50-37-23-21-30-17-12-14-19-33(30)42(37)45(2,3)39(50)26-35-41(32(28-48)29-49)36(44(35)52-6)27-40-46(4,5)43-34-20-15-13-18-31(34)22-24-38(43)51(40)47/h12-15,17-24,26-27H,7-11,16,25H2,1-6H3/q+1.

What are the key properties of 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile?

2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile has a molecular weight of 797.80 g/mol, XLogP of 11.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 163732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).