acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene

C57H49F6N9O6S2 — CID 162277943

About acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene

acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene (PubChem CID 162277943) has the molecular formula C57H49F6N9O6S2 and a molecular weight of 1134.20 g/mol. Its IUPAC name is acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene
• PubChem CID: 162277943
• Molecular Formula: C57H49F6N9O6S2
• Molecular Weight: 1134.20 g/mol
• Exact Mass: 1133.32
• IUPAC Name: acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene
• SMILES: CC#N.CN(C)CCN1C(=O)c2cccc3cc4cccc(N)c4c(c23)C1=O.CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=S)Nc5ccc(OC(F)(F)F)cc5)c4c(c23)C1=O.FC(F)(F)Oc1ccc(N=S)cc1
• InChI: InChI=1S/C28H23F3N4O3S.C20H19N3O2.C7H4F3NOS.C2H3N/c1-34(2)13-14-35-25(36)20-7-3-5-16-15-17-6-4-8-21(23(17)24(22(16)20)26(35)37)33-27(39)32-18-9-11-19(12-10-18)38-28(29,30)31;1-22(2)9-10-23-19(24)14-7-3-5-12-11-13-6-4-8-15(21)17(13)18(16(12)14)20(23)25;8-7(9,10)12-6-3-1-5(11-13)2-4-6;1-2-3/h3-12,15H,13-14H2,1-2H3,(H2,32,33,39);3-8,11H,9-10,21H2,1-2H3;1-4H;1H3
• InChIKey: WBCOFOGKHYOAFQ-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.20
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene?

The IUPAC name of acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene (CID 162277943) is acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene.

What is the SMILES notation for acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene?

The canonical SMILES for acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene is CC#N.CN(C)CCN1C(=O)c2cccc3cc4cccc(N)c4c(c23)C1=O.CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=S)Nc5ccc(OC(F)(F)F)cc5)c4c(c23)C1=O.FC(F)(F)Oc1ccc(N=S)cc1.

What is the InChIKey of acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene?

The InChIKey is WBCOFOGKHYOAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3S.C20H19N3O2.C7H4F3NOS.C2H3N/c1-34(2)13-14-35-25(36)20-7-3-5-16-15-17-6-4-8-21(23(17)24(22(16)20)26(35)37)33-27(39)32-18-9-11-19(12-10-18)38-28(29,30)31;1-22(2)9-10-23-19(24)14-7-3-5-12-11-13-6-4-8-15(21)17(13)18(16(12)14)20(23)25;8-7(9,10)12-6-3-1-5(11-13)2-4-6;1-2-3/h3-12,15H,13-14H2,1-2H3,(H2,32,33,39);3-8,11H,9-10,21H2,1-2H3;1-4H;1H3.

What are the key properties of acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene?

acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene has a molecular weight of 1134.20 g/mol, XLogP of 12.07, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 162277943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).