1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))

C142H197Fe3N6O+3 — CID 162272903

About 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))

1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)) (PubChem CID 162272903) has the molecular formula C142H197Fe3N6O+3 and a molecular weight of 2171.71 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)).

Molecular Properties

• Compound Name: 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))
• PubChem CID: 162272903
• Molecular Formula: C142H197Fe3N6O+3
• Molecular Weight: 2171.71 g/mol
• Exact Mass: 2170.36
• IUPAC Name: 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))
• SMILES: C/C=C/CC1(OC)C(/C=C/c2ccc(N3CCCCC3)cc2)=[N+](CCCCC2CCCC2)c2ccc3ccccc3c21.C1CCCC1.C1CCCC1.C1CCCC1.CCN(CC)c1ccc(/C=C/C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)CC2=CC=CC2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C42H51N2.C40H49N2.C39H49N2O.3C5H10.6CH3.3Fe/c1-5-43(6-2)37-26-22-34(23-27-37)24-29-40-42(4,31-36-20-10-7-15-32(36)3)41-38-21-12-11-19-35(38)25-28-39(41)44(40)30-14-13-18-33-16-8-9-17-33;1-4-41(5-2)35-25-21-32(22-26-35)23-28-38-40(3,30-33-17-8-9-18-33)39-36-20-11-10-19-34(36)24-27-37(39)42(38)29-13-12-16-31-14-6-7-15-31;1-3-4-27-39(42-2)37(26-21-32-19-23-34(24-20-32)40-28-11-5-12-29-40)41(30-13-10-16-31-14-6-7-15-31)36-25-22-33-17-8-9-18-35(33)38(36)39;3*1-2-4-5-3-1;;;;;;;;;/h7,10-12,15,19-29,33H,5-6,8-9,13-14,16-18,30-31H2,1-4H3;8-11,17,19-28,31H,4-7,12-16,18,29-30H2,1-3H3;3-4,8-9,17-26,31H,5-7,10-16,27-30H2,1-2H3;3*1-5H2;6*1H3;;;/q3*+1;;;;6*-1;3*+2/b;;4-3+
• InChIKey: IWOLSFVNOSABBQ-OUSDLIIOSA-N
• XLogP: 39.42
• TPSA: 27.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2171.71
LogP ≤ 5	39.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))?

The IUPAC name of 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)) (CID 162272903) is 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)).

What is the SMILES notation for 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))?

The canonical SMILES for 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)) is C/C=C/CC1(OC)C(/C=C/c2ccc(N3CCCCC3)cc2)=[N+](CCCCC2CCCC2)c2ccc3ccccc3c21.C1CCCC1.C1CCCC1.C1CCCC1.CCN(CC)c1ccc(/C=C/C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)CC2=CC=CC2)cc1.CCN(CC)c1ccc(/C=C/C2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))?

The InChIKey is IWOLSFVNOSABBQ-OUSDLIIOSA-N. The full InChI is InChI=1S/C42H51N2.C40H49N2.C39H49N2O.3C5H10.6CH3.3Fe/c1-5-43(6-2)37-26-22-34(23-27-37)24-29-40-42(4,31-36-20-10-7-15-32(36)3)41-38-21-12-11-19-35(38)25-28-39(41)44(40)30-14-13-18-33-16-8-9-17-33;1-4-41(5-2)35-25-21-32(22-26-35)23-28-38-40(3,30-33-17-8-9-18-33)39-36-20-11-10-19-34(36)24-27-37(39)42(38)29-13-12-16-31-14-6-7-15-31;1-3-4-27-39(42-2)37(26-21-32-19-23-34(24-20-32)40-28-11-5-12-29-40)41(30-13-10-16-31-14-6-7-15-31)36-25-22-33-17-8-9-18-35(33)38(36)39;3*1-2-4-5-3-1;;;;;;;;;/h7,10-12,15,19-29,33H,5-6,8-9,13-14,16-18,30-31H2,1-4H3;8-11,17,19-28,31H,4-7,12-16,18,29-30H2,1-3H3;3-4,8-9,17-26,31H,5-7,10-16,27-30H2,1-2H3;3*1-5H2;6*1H3;;;/q3*+1;;;;6*-1;3*+2/b;;4-3+;;;;;;;;;;;;.

What are the key properties of 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+))?

1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)) has a molecular weight of 2171.71 g/mol, XLogP of 39.42, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-1-methoxy-2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzo[e]indol-3-ium;carbanide;4-[(E)-2-[1-(cyclopenta-1,3-dien-1-ylmethyl)-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(cyclopentane);4-[(E)-2-[3-(4-cyclopentylbutyl)-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline;tris(iron(2+)) is sourced from PubChem (CID 162272903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).