2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C98H92F4N4O6S4 — CID 153448680

IUPAC2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C98H92F4N4O6S4/c1-5-9-13-17-21-25-45-109-67-37-29-63(30-38-67)97(64-31-39-68(40-32-64)110-46-26-22-18-14-10-6-2)79-51-71(49-77-85(61(57-103)58-104)73-53-81(99)83(101)55-75(73)89(77)107)113-91(79)93-87(97)95-96(115-93)88-94(116-95)92-80(52-72(114-92)50-78-86(62(59-105)60-106)74-54-82(100)84(102)56-76(74)90(78)108)98(88,65-33-41-69(42-34-65)111-47-27-23-19-15-11-7-3)66-35-43-70(44-36-66)112-48-28-24-20-16-12-8-4/h29-44,49-56H,5-28,45-48H2,1-4H3/b77-49-,78-50-
InChIKeyLUIVMBRXIHFTMD-NBPLLSTCSA-N
MW1626.10 g/mol
LogP27.49
Rot. Bonds38

About 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 153448680) has the molecular formula C98H92F4N4O6S4 and a molecular weight of 1626.10 g/mol. Its IUPAC name is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID153448680
Molecular FormulaC98H92F4N4O6S4
Molecular Weight1626.10 g/mol
Exact Mass1624.58
IUPAC Name2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C98H92F4N4O6S4/c1-5-9-13-17-21-25-45-109-67-37-29-63(30-38-67)97(64-31-39-68(40-32-64)110-46-26-22-18-14-10-6-2)79-51-71(49-77-85(61(57-103)58-104)73-53-81(99)83(101)55-75(73)89(77)107)113-91(79)93-87(97)95-96(115-93)88-94(116-95)92-80(52-72(114-92)50-78-86(62(59-105)60-106)74-54-82(100)84(102)56-76(74)90(78)108)98(88,65-33-41-69(42-34-65)111-47-27-23-19-15-11-7-3)66-35-43-70(44-36-66)112-48-28-24-20-16-12-8-4/h29-44,49-56H,5-28,45-48H2,1-4H3/b77-49-,78-50-
InChIKeyLUIVMBRXIHFTMD-NBPLLSTCSA-N
XLogP27.49
TPSA166.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.10
LogP ≤ 527.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

Ieico-4F
CID 146627104
2,2'-((2Z,2'Z)-(((4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6-diyl) bis(4-(heptan-3-yloxy)thiophene-5,2-diyl))bis(methanylyliden e))bis(5,6-difluoro-3-oxo-2,3-dihydro-1h-indene-2,1-diyliden e))dimalononitrile
CID 146171590
2,2'-((2Z,2'Z)-(((4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6-diyl)bis (4-(dodecan-5-yloxy)thiophene-5,2-diyl))bis(methanylylidene)) bis(5,6-difluoro-3-oxo-2,3-dihydro-1h-indene-2,1-diylidene)) dimalononitrile
CID 146171591
Bis(2-decyltetradecyl)4,4'-(2',7'-di-t-butylspiro[cyclopenta[2,1-b:3,4-b']dithiophene-4,9'-fluorene]-2,6-diyl)bis(6-(((z)-1-(dicyanomethylene)-5,6-difluoro-3-oxo-1,3-dihydro-2h-inden-2-ylidene)methyl)thieno[3,4-b]thiophene-2-carboxylate)
CID 171662505
Bis(2-decyltetradecyl)6,6'-(2',7'-di-t-butylspiro[cyclopenta[2,1-b:3,4-b']dithiophene-4,9'-fluorene]-2,6-diyl)bis(4-(((z)-1-(dicyanomethylene)-5,6-difluoro-3-oxo-1,3-dihydro-2h-inden-2-ylidene)methyl)thieno[3,4-b]thiophene-2-carboxylate)
CID 171662506
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2R)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2S)-2-methylbutoxy]phenyl]-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 134410502
2-[(2Z)-2-[[5-[16-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,13-bis(4-hexylphenyl)-3,13-bis(4-methylphenyl)-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]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 134411988
2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis[4-(2-ethylhexoxy)phenyl]-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 138478069
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis[4-(2-ethylhexoxy)phenyl]-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 138478102
Propanedinitrile, 2,2'-[[4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl]bis[[4-[(2-ethylhexyl)oxy]-5,2-thiophenediyl]methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis-
CID 145710237
2-[(2Z)-2-[[5-[16-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,13,13-tetrakis(4-hexylphenyl)-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]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 153448679
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 153448705

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 153448680) is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is LUIVMBRXIHFTMD-NBPLLSTCSA-N. The full InChI is InChI=1S/C98H92F4N4O6S4/c1-5-9-13-17-21-25-45-109-67-37-29-63(30-38-67)97(64-31-39-68(40-32-64)110-46-26-22-18-14-10-6-2)79-51-71(49-77-85(61(57-103)58-104)73-53-81(99)83(101)55-75(73)89(77)107)113-91(79)93-87(97)95-96(115-93)88-94(116-95)92-80(52-72(114-92)50-78-86(62(59-105)60-106)74-54-82(100)84(102)56-76(74)90(78)108)98(88,65-33-41-69(42-34-65)111-47-27-23-19-15-11-7-3)66-35-43-70(44-36-66)112-48-28-24-20-16-12-8-4/h29-44,49-56H,5-28,45-48H2,1-4H3/b77-49-,78-50-.
What are the key properties of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1626.10 g/mol, XLogP of 27.49, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 153448680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).