1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride

C135H145Cl6N12+7 — CID 158771493

IUPAC1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride
SMILESCCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1.CCc1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccccc5)c4)cc3)c2)cc1.C[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.Cl.Cl.Cl.Cl.Cl.Cl.[C+]1=CC(Cc2ccc(CC3=CC(Cc4ccccc4)C=C3)cc2)C=C1
InChIInChI=1S/C44H46N8.C36H38.C30H32N4.C25H23.6ClH/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38;1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30;1-2-26-8-10-28(11-9-26)21-32-18-19-34(25-32)23-30-14-12-29(13-15-30)22-33-17-16-31(24-33)20-27-6-4-3-5-7-27;1-2-6-21(7-3-1)17-24-14-15-25(19-24)18-23-12-10-22(11-13-23)16-20-8-4-5-9-20;;;;;;/h2-26,34-37H,27-33H2,1H3;5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3;3-19,24-25H,2,20-23H2,1H3;1-4,6-15,19-20,24H,16-18H2;6*1H/q+4;;+2;+1;;;;;;
InChIKeyXFGVVQMCNPBGDO-UHFFFAOYSA-N
MW2148.45 g/mol
LogP26.35
Rot. Bonds39

About 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride

1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride (PubChem CID 158771493) has the molecular formula C135H145Cl6N12+7 and a molecular weight of 2148.45 g/mol. Its IUPAC name is 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride.

Molecular Properties

Compound Name1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride
PubChem CID158771493
Molecular FormulaC135H145Cl6N12+7
Molecular Weight2148.45 g/mol
Exact Mass2143.98
IUPAC Name1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride
SMILESCCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1.CCc1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccccc5)c4)cc3)c2)cc1.C[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.Cl.Cl.Cl.Cl.Cl.Cl.[C+]1=CC(Cc2ccc(CC3=CC(Cc4ccccc4)C=C3)cc2)C=C1
InChIInChI=1S/C44H46N8.C36H38.C30H32N4.C25H23.6ClH/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38;1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30;1-2-26-8-10-28(11-9-26)21-32-18-19-34(25-32)23-30-14-12-29(13-15-30)22-33-17-16-31(24-33)20-27-6-4-3-5-7-27;1-2-6-21(7-3-1)17-24-14-15-25(19-24)18-23-12-10-22(11-13-23)16-20-8-4-5-9-20;;;;;;/h2-26,34-37H,27-33H2,1H3;5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3;3-19,24-25H,2,20-23H2,1H3;1-4,6-15,19-20,24H,16-18H2;6*1H/q+4;;+2;+1;;;;;;
InChIKeyXFGVVQMCNPBGDO-UHFFFAOYSA-N
XLogP26.35
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002148.45
LogP ≤ 526.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride?
The IUPAC name of 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride (CID 158771493) is 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride.
What is the SMILES notation for 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride?
The canonical SMILES for 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride is CCc1ccc(CC2=CC(Cc3ccccc3CC3=CC(Cc4ccc(CC)cc4)C=C3)C=C2)cc1.CCc1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccccc5)c4)cc3)c2)cc1.C[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.Cl.Cl.Cl.Cl.Cl.Cl.[C+]1=CC(Cc2ccc(CC3=CC(Cc4ccccc4)C=C3)cc2)C=C1.
What is the InChIKey of 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride?
The InChIKey is XFGVVQMCNPBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N8.C36H38.C30H32N4.C25H23.6ClH/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38;1-3-27-9-13-29(14-10-27)21-31-17-19-33(23-31)25-35-7-5-6-8-36(35)26-34-20-18-32(24-34)22-30-15-11-28(4-2)12-16-30;1-2-26-8-10-28(11-9-26)21-32-18-19-34(25-32)23-30-14-12-29(13-15-30)22-33-17-16-31(24-33)20-27-6-4-3-5-7-27;1-2-6-21(7-3-1)17-24-14-15-25(19-24)18-23-12-10-22(11-13-23)16-20-8-4-5-9-20;;;;;;/h2-26,34-37H,27-33H2,1H3;5-20,23-24,31,34H,3-4,21-22,25-26H2,1-2H3;3-19,24-25H,2,20-23H2,1H3;1-4,6-15,19-20,24H,16-18H2;6*1H/q+4;;+2;+1;;;;;;.
What are the key properties of 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride?
1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride has a molecular weight of 2148.45 g/mol, XLogP of 26.35, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzylcyclopenta-1,4-dien-1-yl)methyl]-4-(cyclopenta-2,4-dien-1-ylmethyl)benzene;1-benzyl-3-[[4-[[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-4-[[3-[[2-[[3-[(4-ethylphenyl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phenyl]methyl]cyclopenta-1,4-dien-1-yl]methyl]benzene;hexahydrochloride is sourced from PubChem (CID 158771493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).