(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile

C98H92F4N4O6S4 — CID 155640560

IUPAC(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C98H92F4N4O6S4/c1-11-19-23-57(15-5)53-109-65-35-27-61(28-36-65)97(62-29-37-66(38-30-62)110-54-58(16-6)24-20-12-2)87-91(77-45-69(113-95(77)97)43-75-85(83(51-103)105-9)71-47-79(99)81(101)49-73(71)89(75)107)115-94-88-92(116-93(87)94)78-46-70(44-76-86(84(52-104)106-10)72-48-80(100)82(102)50-74(72)90(76)108)114-96(78)98(88,63-31-39-67(40-32-63)111-55-59(17-7)25-21-13-3)64-33-41-68(42-34-64)112-56-60(18-8)26-22-14-4/h27-50,57-60H,11-26,53-56H2,1-8H3/b75-43-,76-44-,85-83-,86-84+
InChIKeyLMTRECAKQZFOJE-NSQPEUFPSA-N
MW1626.10 g/mol
LogP27.62
Rot. Bonds34

About (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile (PubChem CID 155640560) has the molecular formula C98H92F4N4O6S4 and a molecular weight of 1626.10 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile
PubChem CID155640560
Molecular FormulaC98H92F4N4O6S4
Molecular Weight1626.10 g/mol
Exact Mass1624.58
IUPAC Name(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C98H92F4N4O6S4/c1-11-19-23-57(15-5)53-109-65-35-27-61(28-36-65)97(62-29-37-66(38-30-62)110-54-58(16-6)24-20-12-2)87-91(77-45-69(113-95(77)97)43-75-85(83(51-103)105-9)71-47-79(99)81(101)49-73(71)89(75)107)115-94-88-92(116-93(87)94)78-46-70(44-76-86(84(52-104)106-10)72-48-80(100)82(102)50-74(72)90(76)108)114-96(78)98(88,63-31-39-67(40-32-63)111-55-59(17-7)25-21-13-3)64-33-41-68(42-34-64)112-56-60(18-8)26-22-14-4/h27-50,57-60H,11-26,53-56H2,1-8H3/b75-43-,76-44-,85-83-,86-84+
InChIKeyLMTRECAKQZFOJE-NSQPEUFPSA-N
XLogP27.62
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.10
LogP ≤ 527.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile (CID 155640560) is (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2ccc(OCC(CC)CCCC)cc2)(c2ccc(OCC(CC)CCCC)cc2)c2c-3sc3c4c(sc23)-c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2C4(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile?
The InChIKey is LMTRECAKQZFOJE-NSQPEUFPSA-N. The full InChI is InChI=1S/C98H92F4N4O6S4/c1-11-19-23-57(15-5)53-109-65-35-27-61(28-36-65)97(62-29-37-66(38-30-62)110-54-58(16-6)24-20-12-2)87-91(77-45-69(113-95(77)97)43-75-85(83(51-103)105-9)71-47-79(99)81(101)49-73(71)89(75)107)115-94-88-92(116-93(87)94)78-46-70(44-76-86(84(52-104)106-10)72-48-80(100)82(102)50-74(72)90(76)108)114-96(78)98(88,63-31-39-67(40-32-63)111-55-59(17-7)25-21-13-3)64-33-41-68(42-34-64)112-56-60(18-8)26-22-14-4/h27-50,57-60H,11-26,53-56H2,1-8H3/b75-43-,76-44-,85-83-,86-84+.
What are the key properties of (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile has a molecular weight of 1626.10 g/mol, XLogP of 27.62, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile is sourced from PubChem (CID 155640560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).