2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C66H37F4N9O6S4 — CID 167452697

About 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 167452697) has the molecular formula C66H37F4N9O6S4 and a molecular weight of 1256.34 g/mol. Its IUPAC name is 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 167452697
• Molecular Formula: C66H37F4N9O6S4
• Molecular Weight: 1256.34 g/mol
• Exact Mass: 1255.17
• IUPAC Name: 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCc1nc2c(-c3cc4c(s3)-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc3OC4(C)C)c3nc4c(nc3c(-c3cc5c(s3)-c3sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc3OC5(C)C)c2nc1CC)C(=O)N(CC)C4=O
• InChI: InChI=1S/C66H37F4N9O6S4/c1-8-41-42(9-2)76-52-50(46-20-36-60(89-46)62-44(85-66(36,6)7)14-28(87-62)12-34-48(26(23-73)24-74)30-16-38(68)40(70)18-32(30)58(34)81)54-53(77-55-56(78-54)64(83)79(10-3)63(55)82)49(51(52)75-41)45-19-35-59(88-45)61-43(84-65(35,4)5)13-27(86-61)11-33-47(25(21-71)22-72)29-15-37(67)39(69)17-31(29)57(33)80/h11-20H,8-10H2,1-7H3/b33-11-,34-12-
• InChIKey: IPRQROJXLARFHY-BMPWDCPTSA-N
• XLogP: 15.20
• TPSA: 236.70 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.34
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 167452697) is 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCc1nc2c(-c3cc4c(s3)-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc3OC4(C)C)c3nc4c(nc3c(-c3cc5c(s3)-c3sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc3OC5(C)C)c2nc1CC)C(=O)N(CC)C4=O.

What is the InChIKey of 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is IPRQROJXLARFHY-BMPWDCPTSA-N. The full InChI is InChI=1S/C66H37F4N9O6S4/c1-8-41-42(9-2)76-52-50(46-20-36-60(89-46)62-44(85-66(36,6)7)14-28(87-62)12-34-48(26(23-73)24-74)30-16-38(68)40(70)18-32(30)58(34)81)54-53(77-55-56(78-54)64(83)79(10-3)63(55)82)49(51(52)75-41)45-19-35-59(88-45)61-43(84-65(35,4)5)13-27(86-61)11-33-47(25(21-71)22-72)29-15-37(67)39(69)17-31(29)57(33)80/h11-20H,8-10H2,1-7H3/b33-11-,34-12-.

What are the key properties of 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1256.34 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[11-[9-[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6,14-triethyl-13,15-dioxo-4,7,11,14,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-2-yl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 167452697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).