acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C93H84N12O8 — CID 161004449

About acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 161004449) has the molecular formula C93H84N12O8 and a molecular weight of 1497.77 g/mol. Its IUPAC name is acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

• Compound Name: acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• PubChem CID: 161004449
• Molecular Formula: C93H84N12O8
• Molecular Weight: 1497.77 g/mol
• Exact Mass: 1496.65
• IUPAC Name: acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
• SMILES: C#C.CC.CC.CCc1nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(C)c3)c(=O)n4C)c(C)cc2C)nc(Oc2ccccc2)n1.Cc1cccc(C(=O)c2c3c4c(c(Nc5cc(Nc6nc(C)nc(Oc7ccccc7)n6)c(C)cc5C)ccc4n(C)c2=O)C(=O)c2ccccc2-3)c1
• InChI: InChI=1S/C44H36N6O4.C43H34N6O4.2C2H6.C2H2/c1-6-35-47-43(49-44(48-35)54-28-15-8-7-9-16-28)46-33-23-32(25(3)22-26(33)4)45-31-19-20-34-38-36(29-17-10-11-18-30(29)41(52)37(31)38)39(42(53)50(34)5)40(51)27-14-12-13-24(2)21-27;1-23-12-11-13-27(20-23)39(50)38-35-29-16-9-10-17-30(29)40(51)36-31(18-19-34(37(35)36)49(5)41(38)52)46-32-22-33(25(3)21-24(32)2)47-42-44-26(4)45-43(48-42)53-28-14-7-6-8-15-28;3*1-2/h7-23,45H,6H2,1-5H3,(H,46,47,48,49);6-22,46H,1-5H3,(H,44,45,47,48);2*1-2H3;1-2H
• InChIKey: TWHXOCMWXOQABM-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 256.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.77
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The IUPAC name of acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 161004449) is acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

What is the SMILES notation for acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The canonical SMILES for acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is C#C.CC.CC.CCc1nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(C)c3)c(=O)n4C)c(C)cc2C)nc(Oc2ccccc2)n1.Cc1cccc(C(=O)c2c3c4c(c(Nc5cc(Nc6nc(C)nc(Oc7ccccc7)n6)c(C)cc5C)ccc4n(C)c2=O)C(=O)c2ccccc2-3)c1.

What is the InChIKey of acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

The InChIKey is TWHXOCMWXOQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O4.C43H34N6O4.2C2H6.C2H2/c1-6-35-47-43(49-44(48-35)54-28-15-8-7-9-16-28)46-33-23-32(25(3)22-26(33)4)45-31-19-20-34-38-36(29-17-10-11-18-30(29)41(52)37(31)38)39(42(53)50(34)5)40(51)27-14-12-13-24(2)21-27;1-23-12-11-13-27(20-23)39(50)38-35-29-16-9-10-17-30(29)40(51)36-31(18-19-34(37(35)36)49(5)41(38)52)46-32-22-33(25(3)21-24(32)2)47-42-44-26(4)45-43(48-42)53-28-14-7-6-8-15-28;3*1-2/h7-23,45H,6H2,1-5H3,(H,46,47,48,49);6-22,46H,1-5H3,(H,44,45,47,48);2*1-2H3;1-2H.

What are the key properties of acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?

acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 1497.77 g/mol, XLogP of 19.91, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;10-[2,4-dimethyl-5-[(4-methyl-6-phenoxy-1,3,5-triazin-2-yl)amino]anilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione;ethane;10-[5-[(4-ethyl-6-phenoxy-1,3,5-triazin-2-yl)amino]-2,4-dimethylanilino]-14-methyl-16-(3-methylbenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 161004449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).