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

C104H92F4N4O4S6 — CID 134411988

IUPAC2-[(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
SMILESCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc4OCC(CC)CCCC)sc3-c3sc4c5c(sc4c32)-c2sc(-c3sc(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)cc3OCC(CC)CCCC)cc2C5(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C104H92F4N4O4S6/c1-9-15-19-21-25-63-31-39-69(40-32-63)103(67-35-27-59(7)28-36-67)79-51-87(97-85(115-57-61(13-5)23-17-11-3)45-71(117-97)43-77-89(65(53-109)54-110)73-47-81(105)83(107)49-75(73)93(77)113)119-95(79)99-91(103)101-102(121-99)92-100(122-101)96-80(104(92,68-37-29-60(8)30-38-68)70-41-33-64(34-42-70)26-22-20-16-10-2)52-88(120-96)98-86(116-58-62(14-6)24-18-12-4)46-72(118-98)44-78-90(66(55-111)56-112)74-48-82(106)84(108)50-76(74)94(78)114/h27-52,61-62H,9-26,57-58H2,1-8H3/b77-43-,78-44-
InChIKeyJKNYXDOEKXKDIU-HUGFGTOESA-N
MW1730.30 g/mol
LogP30.04
Rot. Bonds32

About 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

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 (PubChem CID 134411988) has the molecular formula C104H92F4N4O4S6 and a molecular weight of 1730.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID134411988
Molecular FormulaC104H92F4N4O4S6
Molecular Weight1730.30 g/mol
Exact Mass1728.54
IUPAC Name2-[(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
SMILESCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc4OCC(CC)CCCC)sc3-c3sc4c5c(sc4c32)-c2sc(-c3sc(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)cc3OCC(CC)CCCC)cc2C5(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C104H92F4N4O4S6/c1-9-15-19-21-25-63-31-39-69(40-32-63)103(67-35-27-59(7)28-36-67)79-51-87(97-85(115-57-61(13-5)23-17-11-3)45-71(117-97)43-77-89(65(53-109)54-110)73-47-81(105)83(107)49-75(73)93(77)113)119-95(79)99-91(103)101-102(121-99)92-100(122-101)96-80(104(92,68-37-29-60(8)30-38-68)70-41-33-64(34-42-70)26-22-20-16-10-2)52-88(120-96)98-86(116-58-62(14-6)24-18-12-4)46-72(118-98)44-78-90(66(55-111)56-112)74-48-82(106)84(108)50-76(74)94(78)114/h27-52,61-62H,9-26,57-58H2,1-8H3/b77-43-,78-44-
InChIKeyJKNYXDOEKXKDIU-HUGFGTOESA-N
XLogP30.04
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.30
LogP ≤ 530.04
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc(-c4sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc4OCC(CC)CCCC)sc3-c3sc4c5c(sc4c32)-c2sc(-c3sc(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)cc3OCC(CC)CCCC)cc2C5(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JKNYXDOEKXKDIU-HUGFGTOESA-N. The full InChI is InChI=1S/C104H92F4N4O4S6/c1-9-15-19-21-25-63-31-39-69(40-32-63)103(67-35-27-59(7)28-36-67)79-51-87(97-85(115-57-61(13-5)23-17-11-3)45-71(117-97)43-77-89(65(53-109)54-110)73-47-81(105)83(107)49-75(73)93(77)113)119-95(79)99-91(103)101-102(121-99)92-100(122-101)96-80(104(92,68-37-29-60(8)30-38-68)70-41-33-64(34-42-70)26-22-20-16-10-2)52-88(120-96)98-86(116-58-62(14-6)24-18-12-4)46-72(118-98)44-78-90(66(55-111)56-112)74-48-82(106)84(108)50-76(74)94(78)114/h27-52,61-62H,9-26,57-58H2,1-8H3/b77-43-,78-44-.
What are the key properties of 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?
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 has a molecular weight of 1730.30 g/mol, XLogP of 30.04, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134411988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).