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

C98H94F4N4O6S2 — CID 138478069

IUPAC2-[(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
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc4c(cc3-c3cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc32)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2-4)cc1
InChIInChI=1S/C98H94F4N4O6S2/c1-9-17-21-59(13-5)55-109-69-33-25-65(26-34-69)97(66-27-35-70(36-28-66)110-56-60(14-6)22-18-10-2)85-45-76-82-42-74(44-84-92(64(53-105)54-106)78-48-88(100)90(102)50-80(78)94(84)108)114-96(82)98(67-29-37-71(38-30-67)111-57-61(15-7)23-19-11-3,68-31-39-72(40-32-68)112-58-62(16-8)24-20-12-4)86(76)46-75(85)81-41-73(113-95(81)97)43-83-91(63(51-103)52-104)77-47-87(99)89(101)49-79(77)93(83)107/h25-50,59-62H,9-24,55-58H2,1-8H3/b83-43-,84-44-
InChIKeySNNQCVPRIIJSIP-UUEDFFOXSA-N
MW1563.98 g/mol
LogP25.63
Rot. Bonds34

About 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

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 (PubChem CID 138478069) has the molecular formula C98H94F4N4O6S2 and a molecular weight of 1563.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID138478069
Molecular FormulaC98H94F4N4O6S2
Molecular Weight1563.98 g/mol
Exact Mass1562.66
IUPAC Name2-[(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
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc4c(cc3-c3cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc32)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2-4)cc1
InChIInChI=1S/C98H94F4N4O6S2/c1-9-17-21-59(13-5)55-109-69-33-25-65(26-34-69)97(66-27-35-70(36-28-66)110-56-60(14-6)22-18-10-2)85-45-76-82-42-74(44-84-92(64(53-105)54-106)78-48-88(100)90(102)50-80(78)94(84)108)114-96(82)98(67-29-37-71(38-30-67)111-57-61(15-7)23-19-11-3,68-31-39-72(40-32-68)112-58-62(16-8)24-20-12-4)86(76)46-75(85)81-41-73(113-95(81)97)43-83-91(63(51-103)52-104)77-47-87(99)89(101)49-79(77)93(83)107/h25-50,59-62H,9-24,55-58H2,1-8H3/b83-43-,84-44-
InChIKeySNNQCVPRIIJSIP-UUEDFFOXSA-N
XLogP25.63
TPSA166.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001563.98
LogP ≤ 525.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 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-[[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)-[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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc4c(cc3-c3cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc32)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is SNNQCVPRIIJSIP-UUEDFFOXSA-N. The full InChI is InChI=1S/C98H94F4N4O6S2/c1-9-17-21-59(13-5)55-109-69-33-25-65(26-34-69)97(66-27-35-70(36-28-66)110-56-60(14-6)22-18-10-2)85-45-76-82-42-74(44-84-92(64(53-105)54-106)78-48-88(100)90(102)50-80(78)94(84)108)114-96(82)98(67-29-37-71(38-30-67)111-57-61(15-7)23-19-11-3,68-31-39-72(40-32-68)112-58-62(16-8)24-20-12-4)86(76)46-75(85)81-41-73(113-95(81)97)43-83-91(63(51-103)52-104)77-47-87(99)89(101)49-79(77)93(83)107/h25-50,59-62H,9-24,55-58H2,1-8H3/b83-43-,84-44-.
What are the key properties of 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?
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 has a molecular weight of 1563.98 g/mol, XLogP of 25.63, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138478069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).