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

C86H68F4N4O6S4 — CID 153448705

IUPAC2-[(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2cc(F)c(F)cc2/1
InChIInChI=1S/C86H68F4N4O6S4/c1-10-45(5)41-97-54-22-14-50(15-23-54)85(51-16-24-55(25-17-51)98-42-46(6)11-2)66-32-58(30-64-73(49(38-91)39-92)60-34-68(87)70(89)36-62(60)77(64)95)101-79(66)81-75(85)83-84(103-81)76-82(104-83)80-67(33-59(102-80)31-65-74(72(40-93)94-9)61-35-69(88)71(90)37-63(61)78(65)96)86(76,52-18-26-56(27-19-52)99-43-47(7)12-3)53-20-28-57(29-21-53)100-44-48(8)13-4/h14-37,45-48H,10-13,41-44H2,1-8H3/b64-30-,65-31-,74-72+/t45-,46-,47+,48+/m0/s1
InChIKeyAYQVMWWIHULTIJ-JSGPARNTSA-N
MW1457.77 g/mol
LogP22.58
Rot. Bonds22

About 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

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 (PubChem CID 153448705) has the molecular formula C86H68F4N4O6S4 and a molecular weight of 1457.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID153448705
Molecular FormulaC86H68F4N4O6S4
Molecular Weight1457.77 g/mol
Exact Mass1456.40
IUPAC Name2-[(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
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2cc(F)c(F)cc2/1
InChIInChI=1S/C86H68F4N4O6S4/c1-10-45(5)41-97-54-22-14-50(15-23-54)85(51-16-24-55(25-17-51)98-42-46(6)11-2)66-32-58(30-64-73(49(38-91)39-92)60-34-68(87)70(89)36-62(60)77(64)95)101-79(66)81-75(85)83-84(103-81)76-82(104-83)80-67(33-59(102-80)31-65-74(72(40-93)94-9)61-35-69(88)71(90)37-63(61)78(65)96)86(76,52-18-26-56(27-19-52)99-43-47(7)12-3)53-20-28-57(29-21-53)100-44-48(8)13-4/h14-37,45-48H,10-13,41-44H2,1-8H3/b64-30-,65-31-,74-72+/t45-,46-,47+,48+/m0/s1
InChIKeyAYQVMWWIHULTIJ-JSGPARNTSA-N
XLogP22.58
TPSA146.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.77
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(OC[C@H](C)CC)cc2)c2ccc(OC[C@H](C)CC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C5(c2ccc(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)/C(=O)c2cc(F)c(F)cc2/1.
What is the InChIKey of 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?
The InChIKey is AYQVMWWIHULTIJ-JSGPARNTSA-N. The full InChI is InChI=1S/C86H68F4N4O6S4/c1-10-45(5)41-97-54-22-14-50(15-23-54)85(51-16-24-55(25-17-51)98-42-46(6)11-2)66-32-58(30-64-73(49(38-91)39-92)60-34-68(87)70(89)36-62(60)77(64)95)101-79(66)81-75(85)83-84(103-81)76-82(104-83)80-67(33-59(102-80)31-65-74(72(40-93)94-9)61-35-69(88)71(90)37-63(61)78(65)96)86(76,52-18-26-56(27-19-52)99-43-47(7)12-3)53-20-28-57(29-21-53)100-44-48(8)13-4/h14-37,45-48H,10-13,41-44H2,1-8H3/b64-30-,65-31-,74-72+/t45-,46-,47+,48+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1457.77 g/mol, XLogP of 22.58, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153448705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).