(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C98H92F4N4O8S4 — CID 155646655

IUPAC(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c5c(sc4c2C(c2ccc(OCCCCCCCC)cc2)(c2ccc(OCCCCCCCC)cc2)O3)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2OC5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C98H92F4N4O8S4/c1-7-11-15-19-23-27-47-109-65-39-31-61(32-40-65)97(62-33-41-66(42-34-62)110-48-28-24-20-16-12-8-2)87-93(91-83(113-97)53-69(115-91)51-75-85(81(59-103)105-5)71-55-77(99)79(101)57-73(71)89(75)107)117-96-88-94(118-95(87)96)92-84(54-70(116-92)52-76-86(82(60-104)106-6)72-56-78(100)80(102)58-74(72)90(76)108)114-98(88,63-35-43-67(44-36-63)111-49-29-25-21-17-13-9-3)64-37-45-68(46-38-64)112-50-30-26-22-18-14-10-4/h31-46,51-58H,7-30,47-50H2,1-4H3/b75-51-,76-52-,85-81-,86-82+
InChIKeyNBARQDGHNWUWOL-NCNPGRLISA-N
MW1658.09 g/mol
LogP28.17
Rot. Bonds38

About (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155646655) has the molecular formula C98H92F4N4O8S4 and a molecular weight of 1658.09 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID155646655
Molecular FormulaC98H92F4N4O8S4
Molecular Weight1658.09 g/mol
Exact Mass1656.57
IUPAC Name(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c5c(sc4c2C(c2ccc(OCCCCCCCC)cc2)(c2ccc(OCCCCCCCC)cc2)O3)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2OC5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C98H92F4N4O8S4/c1-7-11-15-19-23-27-47-109-65-39-31-61(32-40-65)97(62-33-41-66(42-34-62)110-48-28-24-20-16-12-8-2)87-93(91-83(113-97)53-69(115-91)51-75-85(81(59-103)105-5)71-55-77(99)79(101)57-73(71)89(75)107)117-96-88-94(118-95(87)96)92-84(54-70(116-92)52-76-86(82(60-104)106-6)72-56-78(100)80(102)58-74(72)90(76)108)114-98(88,63-35-43-67(44-36-63)111-49-29-25-21-17-13-9-3)64-37-45-68(46-38-64)112-50-30-26-22-18-14-10-4/h31-46,51-58H,7-30,47-50H2,1-4H3/b75-51-,76-52-,85-81-,86-82+
InChIKeyNBARQDGHNWUWOL-NCNPGRLISA-N
XLogP28.17
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.09
LogP ≤ 528.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155646655) is (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c5c(sc4c2C(c2ccc(OCCCCCCCC)cc2)(c2ccc(OCCCCCCCC)cc2)O3)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2OC5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NBARQDGHNWUWOL-NCNPGRLISA-N. The full InChI is InChI=1S/C98H92F4N4O8S4/c1-7-11-15-19-23-27-47-109-65-39-31-61(32-40-65)97(62-33-41-66(42-34-62)110-48-28-24-20-16-12-8-2)87-93(91-83(113-97)53-69(115-91)51-75-85(81(59-103)105-5)71-55-77(99)79(101)57-73(71)89(75)107)117-96-88-94(118-95(87)96)92-84(54-70(116-92)52-76-86(82(60-104)106-6)72-56-78(100)80(102)58-74(72)90(76)108)114-98(88,63-35-43-67(44-36-63)111-49-29-25-21-17-13-9-3)64-37-45-68(46-38-64)112-50-30-26-22-18-14-10-4/h31-46,51-58H,7-30,47-50H2,1-4H3/b75-51-,76-52-,85-81-,86-82+.
What are the key properties of (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1658.09 g/mol, XLogP of 28.17, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,14,14-tetrakis(4-octoxyphenyl)-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).