1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile

C108H124N10O11S — CID 158530622

About 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile

1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile (PubChem CID 158530622) has the molecular formula C108H124N10O11S and a molecular weight of 1770.31 g/mol. Its IUPAC name is 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile.

Molecular Properties

• Compound Name: 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile
• PubChem CID: 158530622
• Molecular Formula: C108H124N10O11S
• Molecular Weight: 1770.31 g/mol
• Exact Mass: 1768.92
• IUPAC Name: 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile
• SMILES: CC1=CC(=C(C#N)C#N)Oc2c1cc1c3c2C(C)(C)CCN3CCC1(C)C.CC1=CC(=C2C(=O)c3ccccc3C2=O)Oc2c1cc1c3c2C(C)(C)CCN3CCC1(C)C.CCN1C(=O)C(=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)C(=O)N(CC)C1=O.CCN1C(=O)C(=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)C(=O)N(CC)C1=S
• InChI: InChI=1S/C29H29NO3.C28H35N3O4.C28H35N3O3S.C23H25N3O/c1-16-14-21(22-25(31)17-8-6-7-9-18(17)26(22)32)33-27-19(16)15-20-24-23(27)29(4,5)11-13-30(24)12-10-28(20,2)3;1-8-30-24(32)20(25(33)31(9-2)26(30)34)19-14-16(3)17-15-18-22-21(23(17)35-19)28(6,7)11-13-29(22)12-10-27(18,4)5;1-8-30-24(32)20(25(33)31(9-2)26(30)35)19-14-16(3)17-15-18-22-21(23(17)34-19)28(6,7)11-13-29(22)12-10-27(18,4)5;1-14-10-18(15(12-24)13-25)27-21-16(14)11-17-20-19(21)23(4,5)7-9-26(20)8-6-22(17,2)3/h6-9,14-15H,10-13H2,1-5H3;2*14-15H,8-13H2,1-7H3;10-11H,6-9H2,1-5H3
• InChIKey: HNHWOUFPWFBJFD-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 229.91 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1770.31
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile?

The IUPAC name of 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile (CID 158530622) is 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile.

What is the SMILES notation for 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile?

The canonical SMILES for 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)Oc2c1cc1c3c2C(C)(C)CCN3CCC1(C)C.CC1=CC(=C2C(=O)c3ccccc3C2=O)Oc2c1cc1c3c2C(C)(C)CCN3CCC1(C)C.CCN1C(=O)C(=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)C(=O)N(CC)C1=O.CCN1C(=O)C(=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)C(=O)N(CC)C1=S.

What is the InChIKey of 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile?

The InChIKey is HNHWOUFPWFBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3.C28H35N3O4.C28H35N3O3S.C23H25N3O/c1-16-14-21(22-25(31)17-8-6-7-9-18(17)26(22)32)33-27-19(16)15-20-24-23(27)29(4,5)11-13-30(24)12-10-28(20,2)3;1-8-30-24(32)20(25(33)31(9-2)26(30)34)19-14-16(3)17-15-18-22-21(23(17)35-19)28(6,7)11-13-29(22)12-10-27(18,4)5;1-8-30-24(32)20(25(33)31(9-2)26(30)35)19-14-16(3)17-15-18-22-21(23(17)34-19)28(6,7)11-13-29(22)12-10-27(18,4)5;1-14-10-18(15(12-24)13-25)27-21-16(14)11-17-20-19(21)23(4,5)7-9-26(20)8-6-22(17,2)3/h6-9,14-15H,10-13H2,1-5H3;2*14-15H,8-13H2,1-7H3;10-11H,6-9H2,1-5H3.

What are the key properties of 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile?

1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile has a molecular weight of 1770.31 g/mol, XLogP of 20.57, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-1,3-diazinane-2,4,6-trione;1,3-diethyl-5-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)indene-1,3-dione;2-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)propanedinitrile is sourced from PubChem (CID 158530622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).