2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C94H74F4N4O4S4 — CID 161250551

About 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 161250551) has the molecular formula C94H74F4N4O4S4 and a molecular weight of 1527.91 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 161250551
• Molecular Formula: C94H74F4N4O4S4
• Molecular Weight: 1527.91 g/mol
• Exact Mass: 1526.45
• IUPAC Name: 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1cc3c(cc1C2(c1ccc(C)cc1)c1ccc(C)cc1)-c1sc(-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc2OCC(CC)CCCC)cc1C3(c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C94H74F4N4O4S4/c1-9-13-15-55(11-3)49-105-81-35-63(33-71-85(57(45-99)46-100)65-39-77(95)79(97)41-67(65)87(71)103)107-91(81)83-43-75-89(109-83)69-37-74-70(38-73(69)93(75,59-25-17-51(5)18-26-59)60-27-19-52(6)20-28-60)90-76(94(74,61-29-21-53(7)22-30-61)62-31-23-54(8)24-32-62)44-84(110-90)92-82(106-50-56(12-4)16-14-10-2)36-64(108-92)34-72-86(58(47-101)48-102)66-40-78(96)80(98)42-68(66)88(72)104/h17-44,55-56H,9-16,49-50H2,1-8H3/b71-33-,72-34-
• InChIKey: VBFDIKKBRABCJG-KBXZOOLGSA-N
• XLogP: 25.13
• TPSA: 147.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.91
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 161250551) is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1cc3c(cc1C2(c1ccc(C)cc1)c1ccc(C)cc1)-c1sc(-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc2OCC(CC)CCCC)cc1C3(c1ccc(C)cc1)c1ccc(C)cc1.

What is the InChIKey of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is VBFDIKKBRABCJG-KBXZOOLGSA-N. The full InChI is InChI=1S/C94H74F4N4O4S4/c1-9-13-15-55(11-3)49-105-81-35-63(33-71-85(57(45-99)46-100)65-39-77(95)79(97)41-67(65)87(71)103)107-91(81)83-43-75-89(109-83)69-37-74-70(38-73(69)93(75,59-25-17-51(5)18-26-59)60-27-19-52(6)20-28-60)90-76(94(74,61-29-21-53(7)22-30-61)62-31-23-54(8)24-32-62)44-84(110-90)92-82(106-50-56(12-4)16-14-10-2)36-64(108-92)34-72-86(58(47-101)48-102)66-40-78(96)80(98)42-68(66)88(72)104/h17-44,55-56H,9-16,49-50H2,1-8H3/b71-33-,72-34-.

What are the key properties of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1527.91 g/mol, XLogP of 25.13, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 161250551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).