4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole

C173H184N21O2S2+ — CID 160650846

About 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole

4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole (PubChem CID 160650846) has the molecular formula C173H184N21O2S2+ and a molecular weight of 2653.65 g/mol. Its IUPAC name is 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole
• PubChem CID: 160650846
• Molecular Formula: C173H184N21O2S2+
• Molecular Weight: 2653.65 g/mol
• Exact Mass: 2651.44
• IUPAC Name: 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole
• SMILES: CC.CC.CC1=CC=C(c2ccc(C3=CC=C(C)C3)c3c2=NCN=3)C1.CC=CC.C[n+]1c2ccccc2cc2ccccc21.Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2C)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(C)c2c1=NCN=2.Cc1ccc(N(C)c2ccc(-c3ccc(N(C)c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(N(C)c2ccc(C)cc2)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cc1nnc(C)n1C.Cc1nnc(C)o1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc(C)s2)CC(/C=C/c2ccc(C)s2)=C1
• InChI: InChI=1S/C28H28N2.C23H18N2S2.C19H18N2.C17H17N3.C16H14N2O.C15H15N.C15H17N.C14H12N.C9H10N2.C5H9N3.C4H6N2O.C4H8.2C2H6/c1-21-5-13-25(14-6-21)29(3)27-17-9-23(10-18-27)24-11-19-28(20-12-24)30(4)26-15-7-22(2)8-16-26;1-16-4-8-21(26-16)10-6-18-12-19(7-11-22-9-5-17(2)27-22)14-20(13-18)23(15-24)25-3;1-12-3-5-14(9-12)16-7-8-17(15-6-4-13(2)10-15)19-18(16)20-11-21-19;1-12-4-8-14(9-5-12)16-18-19-17(20(16)3)15-10-6-13(2)7-11-15;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14;1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-12-4-8-14(9-5-12)16(3)15-10-6-13(2)7-11-15;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-6-3-4-7(2)9-8(6)10-5-11-9;1-4-6-7-5(2)8(4)3;1-3-5-6-4(2)7-3;1-3-4-2;2*1-2/h5-20H,1-4H3;4-11,13-14H,12H2,1-2H3;3-8H,9-11H2,1-2H3;4-11H,1-3H3;3-10H,1-2H3;4-9H,1-3H3;4-11H,1-3H3;2-10H,1H3;3-4H,5H2,1-2H3;1-3H3;1-2H3;3-4H,1-2H3;2*1-2H3/q;;;;;;;+1;;;;;;/b;10-6+,11-7+
• InChIKey: FNYKRBRRSYWSGM-ZHAXLWDOSA-N
• XLogP: 41.87
• TPSA: 235.38 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2653.65
LogP ≤ 5	41.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole?

The IUPAC name of 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole (CID 160650846) is 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole.

What is the SMILES notation for 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole?

The canonical SMILES for 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole is CC.CC.CC1=CC=C(c2ccc(C3=CC=C(C)C3)c3c2=NCN=3)C1.CC=CC.C[n+]1c2ccccc2cc2ccccc21.Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2C)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(C)c2c1=NCN=2.Cc1ccc(N(C)c2ccc(-c3ccc(N(C)c4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(N(C)c2ccc(C)cc2)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cc1nnc(C)n1C.Cc1nnc(C)o1.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc(C)s2)CC(/C=C/c2ccc(C)s2)=C1.

What is the InChIKey of 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole?

The InChIKey is FNYKRBRRSYWSGM-ZHAXLWDOSA-N. The full InChI is InChI=1S/C28H28N2.C23H18N2S2.C19H18N2.C17H17N3.C16H14N2O.C15H15N.C15H17N.C14H12N.C9H10N2.C5H9N3.C4H6N2O.C4H8.2C2H6/c1-21-5-13-25(14-6-21)29(3)27-17-9-23(10-18-27)24-11-19-28(20-12-24)30(4)26-15-7-22(2)8-16-26;1-16-4-8-21(26-16)10-6-18-12-19(7-11-22-9-5-17(2)27-22)14-20(13-18)23(15-24)25-3;1-12-3-5-14(9-12)16-7-8-17(15-6-4-13(2)10-15)19-18(16)20-11-21-19;1-12-4-8-14(9-5-12)16-18-19-17(20(16)3)15-10-6-13(2)7-11-15;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14;1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-12-4-8-14(9-5-12)16(3)15-10-6-13(2)7-11-15;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-6-3-4-7(2)9-8(6)10-5-11-9;1-4-6-7-5(2)8(4)3;1-3-5-6-4(2)7-3;1-3-4-2;2*1-2/h5-20H,1-4H3;4-11,13-14H,12H2,1-2H3;3-8H,9-11H2,1-2H3;4-11H,1-3H3;3-10H,1-2H3;4-9H,1-3H3;4-11H,1-3H3;2-10H,1H3;3-4H,5H2,1-2H3;1-3H3;1-2H3;3-4H,1-2H3;2*1-2H3/q;;;;;;;+1;;;;;;/b;10-6+,11-7+;;;;;;;;;;;;.

What are the key properties of 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole?

4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole has a molecular weight of 2653.65 g/mol, XLogP of 41.87, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4-methylcyclopenta-1,3-dien-1-yl)-2H-benzimidazole;2,5-bis(4-methylphenyl)-1,3,4-oxadiazole;2-[3,5-bis[(E)-2-(5-methylthiophen-2-yl)ethenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;but-2-ene;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N,4-dimethylaniline;4,7-dimethyl-2H-benzimidazole;N,4-dimethyl-N-(4-methylphenyl)aniline;2,5-dimethyl-1,3,4-oxadiazole;ethane;10-methylacridin-10-ium;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;3,6,9-trimethylcarbazole;3,4,5-trimethyl-1,2,4-triazole is sourced from PubChem (CID 160650846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).