3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C64H56N5O7+ — CID 76796638

About 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 76796638) has the molecular formula C64H56N5O7+ and a molecular weight of 1007.18 g/mol. Its IUPAC name is 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 76796638
• Molecular Formula: C64H56N5O7+
• Molecular Weight: 1007.18 g/mol
• Exact Mass: 1006.42
• IUPAC Name: 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CC#CCC1(Cc2ccc([N+](=O)[O-])o2)C(=C(C#N)C=CC=C(C#N)C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)N(CCOC=O)c2ccc(CCCC)cc21
• InChI: InChI=1S/C64H55N5O7/c1-3-5-18-45-29-31-56-55(38-45)63(34-6-4-2,41-50-30-32-57(76-50)69(73)74)61(67(56)36-37-75-44-70)48(42-65)23-17-24-49(43-66)62-64(39-46-19-9-7-10-20-46,40-47-21-11-8-12-22-47)59-53-27-15-13-25-51(53)52-26-14-16-28-54(52)60(59)68(62)35-33-58(71)72/h7-17,19-32,38,44H,3,5,18,33-37,39-41H2,1-2H3/p+1
• InChIKey: MQDWUZOPFIBXFW-UHFFFAOYSA-O
• XLogP: 12.50
• TPSA: 173.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.18
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 76796638) is 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC#CCC1(Cc2ccc([N+](=O)[O-])o2)C(=C(C#N)C=CC=C(C#N)C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)N(CCOC=O)c2ccc(CCCC)cc21.

What is the InChIKey of 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is MQDWUZOPFIBXFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H55N5O7/c1-3-5-18-45-29-31-56-55(38-45)63(34-6-4-2,41-50-30-32-57(76-50)69(73)74)61(67(56)36-37-75-44-70)48(42-65)23-17-24-49(43-66)62-64(39-46-19-9-7-10-20-46,40-47-21-11-8-12-22-47)59-53-27-15-13-25-51(53)52-26-14-16-28-54(52)60(59)68(62)35-33-58(71)72/h7-17,19-32,38,44H,3,5,18,33-37,39-41H2,1-2H3/p+1.

What are the key properties of 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 1007.18 g/mol, XLogP of 12.50, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 76796638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).