2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid

C120H131F3N24O12 — CID 158663654

About 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid

2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid (PubChem CID 158663654) has the molecular formula C120H131F3N24O12 and a molecular weight of 2158.52 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid
• PubChem CID: 158663654
• Molecular Formula: C120H131F3N24O12
• Molecular Weight: 2158.52 g/mol
• Exact Mass: 2157.03
• IUPAC Name: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid
• SMILES: C.C.CCOC=O.CN(C)/C=C1/CCc2c(cnn2-c2ccccc2)C1=O.CN(C)C=C1C(=O)CCCC1=O.CNC.COc1ccc(Cn2ncc3c4c(cnc32)CCc2c-4cnn2-c2ccccc2)cc1.COc1ccc(Cn2nccc2N)cc1.NNc1ccccc1.O=C(O)C(F)(F)F.O=C1CCCc2c1cnn2-c1ccccc1.O=CC1CCc2c(cnn2-c2ccccc2)C1=O.c1ccc(-n2ncc3c2CCc2cnc4[nH]ncc4c2-3)cc1
• InChI: InChI=1S/C25H21N5O.C17H13N5.C16H17N3O.C14H12N2O2.C13H12N2O.C11H13N3O.C9H13NO2.C6H8N2.C3H6O2.C2HF3O2.C2H7N.2CH4/c1-31-20-10-7-17(8-11-20)16-29-25-22(15-27-29)24-18(13-26-25)9-12-23-21(24)14-28-30(23)19-5-3-2-4-6-19;1-2-4-12(5-3-1)22-15-7-6-11-8-18-17-14(9-19-21-17)16(11)13(15)10-20-22;1-18(2)11-12-8-9-15-14(16(12)20)10-17-19(15)13-6-4-3-5-7-13;17-9-10-6-7-13-12(14(10)18)8-15-16(13)11-4-2-1-3-5-11;16-13-8-4-7-12-11(13)9-14-15(12)10-5-2-1-3-6-10;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-10(2)6-7-8(11)4-3-5-9(7)12;7-8-6-4-2-1-3-5-6;1-2-5-3-4;3-2(4,5)1(6)7;1-3-2;;/h2-8,10-11,13-15H,9,12,16H2,1H3;1-5,8-10H,6-7H2,(H,18,19,21);3-7,10-11H,8-9H2,1-2H3;1-5,8-10H,6-7H2;1-3,5-6,9H,4,7-8H2;2-7H,8,12H2,1H3;6H,3-5H2,1-2H3;1-5,8H,7H2;3H,2H2,1H3;(H,6,7);3H,1-2H3;2*1H4/b;;12-11-
• InChIKey: RWQLPBUUVUCDSL-JVDVJARYSA-N
• XLogP: 19.17
• TPSA: 446.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.52
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid (CID 158663654) is 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid is C.C.CCOC=O.CN(C)/C=C1/CCc2c(cnn2-c2ccccc2)C1=O.CN(C)C=C1C(=O)CCCC1=O.CNC.COc1ccc(Cn2ncc3c4c(cnc32)CCc2c-4cnn2-c2ccccc2)cc1.COc1ccc(Cn2nccc2N)cc1.NNc1ccccc1.O=C(O)C(F)(F)F.O=C1CCCc2c1cnn2-c1ccccc1.O=CC1CCc2c(cnn2-c2ccccc2)C1=O.c1ccc(-n2ncc3c2CCc2cnc4[nH]ncc4c2-3)cc1.

What is the InChIKey of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid?

The InChIKey is RWQLPBUUVUCDSL-JVDVJARYSA-N. The full InChI is InChI=1S/C25H21N5O.C17H13N5.C16H17N3O.C14H12N2O2.C13H12N2O.C11H13N3O.C9H13NO2.C6H8N2.C3H6O2.C2HF3O2.C2H7N.2CH4/c1-31-20-10-7-17(8-11-20)16-29-25-22(15-27-29)24-18(13-26-25)9-12-23-21(24)14-28-30(23)19-5-3-2-4-6-19;1-2-4-12(5-3-1)22-15-7-6-11-8-18-17-14(9-19-21-17)16(11)13(15)10-20-22;1-18(2)11-12-8-9-15-14(16(12)20)10-17-19(15)13-6-4-3-5-7-13;17-9-10-6-7-13-12(14(10)18)8-15-16(13)11-4-2-1-3-5-11;16-13-8-4-7-12-11(13)9-14-15(12)10-5-2-1-3-6-10;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-10(2)6-7-8(11)4-3-5-9(7)12;7-8-6-4-2-1-3-5-6;1-2-5-3-4;3-2(4,5)1(6)7;1-3-2;;/h2-8,10-11,13-15H,9,12,16H2,1H3;1-5,8-10H,6-7H2,(H,18,19,21);3-7,10-11H,8-9H2,1-2H3;1-5,8-10H,6-7H2;1-3,5-6,9H,4,7-8H2;2-7H,8,12H2,1H3;6H,3-5H2,1-2H3;1-5,8H,7H2;3H,2H2,1H3;(H,6,7);3H,1-2H3;2*1H4/b;;12-11-;;;;;;;;;;.

What are the key properties of 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid?

2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid has a molecular weight of 2158.52 g/mol, XLogP of 19.17, 17 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylaminomethylidene)cyclohexane-1,3-dione;(5Z)-5-(dimethylaminomethylidene)-1-phenyl-6,7-dihydroindazol-4-one;ethyl formate;methane;5-[(4-methoxyphenyl)methyl]-13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;N-methylmethanamine;4-oxo-1-phenyl-6,7-dihydro-5H-indazole-5-carbaldehyde;1-phenyl-6,7-dihydro-5H-indazol-4-one;phenylhydrazine;13-phenyl-4,5,7,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158663654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).