2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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

C93H80F4N4O2S6 — CID 167035393

IUPAC2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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
SMILESCCCCCCc1ccc(CS/C(Sc2ccc(CCCCCC)cc2)=C2/c3cc4c(cc3-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)cc1
InChIInChI=1S/C93H80F4N4O2S6/c1-5-9-13-17-21-56-25-27-60(28-26-56)55-104-92(107-63-35-29-57(30-36-63)22-18-14-10-6-2)86-68-45-75-69(46-74(68)90-78(86)43-66(105-90)41-76-84(61(51-98)52-99)70-47-80(94)82(96)49-72(70)88(76)102)87(79-44-67(106-91(75)79)42-77-85(62(53-100)54-101)71-48-81(95)83(97)50-73(71)89(77)103)93(108-64-37-31-58(32-38-64)23-19-15-11-7-3)109-65-39-33-59(34-40-65)24-20-16-12-8-4/h25-50H,5-24,55H2,1-4H3/b76-41-,77-42-,92-86+
InChIKeyLWEUFDXRADBZHQ-IUCXNLNXSA-N
MW1554.08 g/mol
LogP27.72
Rot. Bonds31

About 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 167035393) has the molecular formula C93H80F4N4O2S6 and a molecular weight of 1554.08 g/mol. Its IUPAC name is 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 Name2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 CID167035393
Molecular FormulaC93H80F4N4O2S6
Molecular Weight1554.08 g/mol
Exact Mass1552.45
IUPAC Name2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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
SMILESCCCCCCc1ccc(CS/C(Sc2ccc(CCCCCC)cc2)=C2/c3cc4c(cc3-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)cc1
InChIInChI=1S/C93H80F4N4O2S6/c1-5-9-13-17-21-56-25-27-60(28-26-56)55-104-92(107-63-35-29-57(30-36-63)22-18-14-10-6-2)86-68-45-75-69(46-74(68)90-78(86)43-66(105-90)41-76-84(61(51-98)52-99)70-47-80(94)82(96)49-72(70)88(76)102)87(79-44-67(106-91(75)79)42-77-85(62(53-100)54-101)71-48-81(95)83(97)50-73(71)89(77)103)93(108-64-37-31-58(32-38-64)23-19-15-11-7-3)109-65-39-33-59(34-40-65)24-20-16-12-8-4/h25-50H,5-24,55H2,1-4H3/b76-41-,77-42-,92-86+
InChIKeyLWEUFDXRADBZHQ-IUCXNLNXSA-N
XLogP27.72
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.08
LogP ≤ 527.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 with MolForge

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Related Compounds

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
2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174078592
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448609
2-[2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
CID 178183911
2-[2-[7-[bis(2-ethylhexylsulfanyl)methylidene]-10-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 146182637
2-[2-[[20-[[1-(dicyanomethylidene)-5-fluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 170920807
2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164784556
9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 146186660
(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 162471550
2-[(2Z)-2-[[11-[4-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-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 166504609
(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 174133857
2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 177395786

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 167035393) is 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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(CS/C(Sc2ccc(CCCCCC)cc2)=C2/c3cc4c(cc3-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc32)C(=C(Sc2ccc(CCCCCC)cc2)Sc2ccc(CCCCCC)cc2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)cc1.
What is the InChIKey of 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 LWEUFDXRADBZHQ-IUCXNLNXSA-N. The full InChI is InChI=1S/C93H80F4N4O2S6/c1-5-9-13-17-21-56-25-27-60(28-26-56)55-104-92(107-63-35-29-57(30-36-63)22-18-14-10-6-2)86-68-45-75-69(46-74(68)90-78(86)43-66(105-90)41-76-84(61(51-98)52-99)70-47-80(94)82(96)49-72(70)88(76)102)87(79-44-67(106-91(75)79)42-77-85(62(53-100)54-101)71-48-81(95)83(97)50-73(71)89(77)103)93(108-64-37-31-58(32-38-64)23-19-15-11-7-3)109-65-39-33-59(34-40-65)24-20-16-12-8-4/h25-50H,5-24,55H2,1-4H3/b76-41-,77-42-,92-86+.
What are the key properties of 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 1554.08 g/mol, XLogP of 27.72, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[(18E)-9-[bis[(4-hexylphenyl)sulfanyl]methylidene]-15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-18-[(4-hexylphenyl)methylsulfanyl-(4-hexylphenyl)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 167035393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).