2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C87H76F4N4O2S10 — CID 166804694

About 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 166804694) has the molecular formula C87H76F4N4O2S10 and a molecular weight of 1606.25 g/mol. Its IUPAC name is 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 166804694
• Molecular Formula: C87H76F4N4O2S10
• Molecular Weight: 1606.25 g/mol
• Exact Mass: 1604.31
• IUPAC Name: 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc32)/C(=C(/SCc2ccc(CCCCCC)s2)Sc2ccc(CCCCCC)s2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)s1
• InChI: InChI=1S/C87H76F4N4O2S10/c1-5-9-13-17-21-52-25-28-56(101-52)47-98-86(99-48-57-29-26-53(102-57)22-18-14-10-6-2)80-61-37-68-62(38-67(61)84-71(80)35-59(105-84)33-69-78(50(43-92)44-93)63-39-73(88)75(90)41-65(63)82(69)96)81(72-36-60(106-85(68)72)34-70-79(51(45-94)46-95)64-40-74(89)76(91)42-66(64)83(70)97)87(107-77-32-31-55(104-77)24-20-16-12-8-4)100-49-58-30-27-54(103-58)23-19-15-11-7-3/h25-42H,5-24,47-49H2,1-4H3/b69-33-,70-34-,87-81+
• InChIKey: CCARKAZUGMOXAN-HKMJRAIFSA-N
• XLogP: 28.25
• TPSA: 129.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.25
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 166804694) is 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(CSC(SCc2ccc(CCCCCC)s2)=C2c3cc4c(cc3-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc32)/C(=C(/SCc2ccc(CCCCCC)s2)Sc2ccc(CCCCCC)s2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)s1.

What is the InChIKey of 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is CCARKAZUGMOXAN-HKMJRAIFSA-N. The full InChI is InChI=1S/C87H76F4N4O2S10/c1-5-9-13-17-21-52-25-28-56(101-52)47-98-86(99-48-57-29-26-53(102-57)22-18-14-10-6-2)80-61-37-68-62(38-67(61)84-71(80)35-59(105-84)33-69-78(50(43-92)44-93)63-39-73(88)75(90)41-65(63)82(69)96)81(72-36-60(106-85(68)72)34-70-79(51(45-94)46-95)64-40-74(89)76(91)42-66(64)83(70)97)87(107-77-32-31-55(104-77)24-20-16-12-8-4)100-49-58-30-27-54(103-58)23-19-15-11-7-3/h25-42H,5-24,47-49H2,1-4H3/b69-33-,70-34-,87-81+.

What are the key properties of 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1606.25 g/mol, XLogP of 28.25, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[(9E)-18-[bis[(5-hexylthiophen-2-yl)methylsulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9-[(5-hexylthiophen-2-yl)methylsulfanyl-(5-hexylthiophen-2-yl)sulfanylmethylidene]-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 166804694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).