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

C86H68F4N4O6S4 — CID 134410502

IUPAC2-[(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
SMILESCC[C@@H](C)COc1ccc(C2(c3ccc(OC[C@H](C)CC)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(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C86H68F4N4O6S4/c1-9-45(5)41-97-55-21-13-51(14-22-55)85(52-15-23-56(24-16-52)98-42-46(6)10-2)67-31-59(29-65-73(49(37-91)38-92)61-33-69(87)71(89)35-63(61)77(65)95)101-79(67)81-75(85)83-84(103-81)76-82(104-83)80-68(32-60(102-80)30-66-74(50(39-93)40-94)62-34-70(88)72(90)36-64(62)78(66)96)86(76,53-17-25-57(26-18-53)99-43-47(7)11-3)54-19-27-58(28-20-54)100-44-48(8)12-4/h13-36,45-48H,9-12,41-44H2,1-8H3/b65-29-,66-30-/t45-,46-,47+,48+
InChIKeyARDNYPPMAXJJCM-XJPVYMORSA-N
MW1457.77 g/mol
LogP22.23
Rot. Bonds22

About 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

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 (PubChem CID 134410502) has the molecular formula C86H68F4N4O6S4 and a molecular weight of 1457.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID134410502
Molecular FormulaC86H68F4N4O6S4
Molecular Weight1457.77 g/mol
Exact Mass1456.40
IUPAC Name2-[(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
SMILESCC[C@@H](C)COc1ccc(C2(c3ccc(OC[C@H](C)CC)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(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C86H68F4N4O6S4/c1-9-45(5)41-97-55-21-13-51(14-22-55)85(52-15-23-56(24-16-52)98-42-46(6)10-2)67-31-59(29-65-73(49(37-91)38-92)61-33-69(87)71(89)35-63(61)77(65)95)101-79(67)81-75(85)83-84(103-81)76-82(104-83)80-68(32-60(102-80)30-66-74(50(39-93)40-94)62-34-70(88)72(90)36-64(62)78(66)96)86(76,53-17-25-57(26-18-53)99-43-47(7)11-3)54-19-27-58(28-20-54)100-44-48(8)12-4/h13-36,45-48H,9-12,41-44H2,1-8H3/b65-29-,66-30-/t45-,46-,47+,48+
InChIKeyARDNYPPMAXJJCM-XJPVYMORSA-N
XLogP22.23
TPSA166.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.77
LogP ≤ 522.23
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-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 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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)COc1ccc(C2(c3ccc(OC[C@H](C)CC)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(OC[C@@H](C)CC)cc2)c2ccc(OC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ARDNYPPMAXJJCM-XJPVYMORSA-N. The full InChI is InChI=1S/C86H68F4N4O6S4/c1-9-45(5)41-97-55-21-13-51(14-22-55)85(52-15-23-56(24-16-52)98-42-46(6)10-2)67-31-59(29-65-73(49(37-91)38-92)61-33-69(87)71(89)35-63(61)77(65)95)101-79(67)81-75(85)83-84(103-81)76-82(104-83)80-68(32-60(102-80)30-66-74(50(39-93)40-94)62-34-70(88)72(90)36-64(62)78(66)96)86(76,53-17-25-57(26-18-53)99-43-47(7)11-3)54-19-27-58(28-20-54)100-44-48(8)12-4/h13-36,45-48H,9-12,41-44H2,1-8H3/b65-29-,66-30-/t45-,46-,47+,48+.
What are the key properties of 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?
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 has a molecular weight of 1457.77 g/mol, XLogP of 22.23, 22 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-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 is sourced from PubChem (CID 134410502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).