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

C98H92F4N4O6S4 — CID 138478102

IUPAC2-[(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
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3-c3sc4c5c(sc4c32)-c2cc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C98H92F4N4O6S4/c1-9-17-21-57(13-5)53-109-67-33-25-63(26-34-67)97(64-27-35-68(36-28-64)110-54-58(14-6)22-18-10-2)87-91(79-43-71(113-95(79)97)41-77-85(61(49-103)50-104)73-45-81(99)83(101)47-75(73)89(77)107)115-94-88-92(116-93(87)94)80-44-72(42-78-86(62(51-105)52-106)74-46-82(100)84(102)48-76(74)90(78)108)114-96(80)98(88,65-29-37-69(38-30-65)111-55-59(15-7)23-19-11-3)66-31-39-70(40-32-66)112-56-60(16-8)24-20-12-4/h25-48,57-60H,9-24,53-56H2,1-8H3/b77-41-,78-42-
InChIKeyJSLHTNGYDJUPEP-ICTGTIFISA-N
MW1626.10 g/mol
LogP26.91
Rot. Bonds34

About 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

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 (PubChem CID 138478102) 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-(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.

Molecular Properties

Compound Name2-[(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
PubChem CID138478102
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-(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
SMILESCCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3-c3sc4c5c(sc4c32)-c2cc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C98H92F4N4O6S4/c1-9-17-21-57(13-5)53-109-67-33-25-63(26-34-67)97(64-27-35-68(36-28-64)110-54-58(14-6)22-18-10-2)87-91(79-43-71(113-95(79)97)41-77-85(61(49-103)50-104)73-45-81(99)83(101)47-75(73)89(77)107)115-94-88-92(116-93(87)94)80-44-72(42-78-86(62(51-105)52-106)74-46-82(100)84(102)48-76(74)90(78)108)114-96(80)98(88,65-29-37-69(38-30-65)111-55-59(15-7)23-19-11-3)66-31-39-70(40-32-66)112-56-60(16-8)24-20-12-4/h25-48,57-60H,9-24,53-56H2,1-8H3/b77-41-,78-42-
InChIKeyJSLHTNGYDJUPEP-ICTGTIFISA-N
XLogP26.91
TPSA166.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.10
LogP ≤ 526.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[[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 with MolForge

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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-(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?
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-(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) is 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.
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-(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?
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-(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 is CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3-c3sc4c5c(sc4c32)-c2cc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)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-(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?
The InChIKey is JSLHTNGYDJUPEP-ICTGTIFISA-N. The full InChI is InChI=1S/C98H92F4N4O6S4/c1-9-17-21-57(13-5)53-109-67-33-25-63(26-34-67)97(64-27-35-68(36-28-64)110-54-58(14-6)22-18-10-2)87-91(79-43-71(113-95(79)97)41-77-85(61(49-103)50-104)73-45-81(99)83(101)47-75(73)89(77)107)115-94-88-92(116-93(87)94)80-44-72(42-78-86(62(51-105)52-106)74-46-82(100)84(102)48-76(74)90(78)108)114-96(80)98(88,65-29-37-69(38-30-65)111-55-59(15-7)23-19-11-3)66-31-39-70(40-32-66)112-56-60(16-8)24-20-12-4/h25-48,57-60H,9-24,53-56H2,1-8H3/b77-41-,78-42-.
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-(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?
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 has a molecular weight of 1626.10 g/mol, XLogP of 26.91, 34 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-(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 is sourced from PubChem (CID 138478102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).