(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C86H86F4N4O2S2 — CID 155640548

IUPAC(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc5c(cc3-4)C(CCCCCCCC)(CCCCCCCC)c3cc(-c4csc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])c4)ccc3-5)cs2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C86H86F4N4O2S2/c1-7-11-15-19-23-27-35-85(36-28-24-20-16-12-8-2)71-41-55(57-39-59(97-53-57)43-69-81(79(51-91)93-5)65-47-75(87)77(89)49-67(65)83(69)95)31-33-61(71)63-46-74-64(45-73(63)85)62-34-32-56(42-72(62)86(74,37-29-25-21-17-13-9-3)38-30-26-22-18-14-10-4)58-40-60(98-54-58)44-70-82(80(52-92)94-6)66-48-76(88)78(90)50-68(66)84(70)96/h31-34,39-50,53-54H,7-30,35-38H2,1-4H3/b69-43-,70-44-,81-79-,82-80+
InChIKeyNEVYCFVZLLJEBV-DRUUCRCWSA-N
MW1347.79 g/mol
LogP26.10
Rot. Bonds32

About (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155640548) has the molecular formula C86H86F4N4O2S2 and a molecular weight of 1347.79 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID155640548
Molecular FormulaC86H86F4N4O2S2
Molecular Weight1347.79 g/mol
Exact Mass1346.61
IUPAC Name(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc5c(cc3-4)C(CCCCCCCC)(CCCCCCCC)c3cc(-c4csc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])c4)ccc3-5)cs2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C86H86F4N4O2S2/c1-7-11-15-19-23-27-35-85(36-28-24-20-16-12-8-2)71-41-55(57-39-59(97-53-57)43-69-81(79(51-91)93-5)65-47-75(87)77(89)49-67(65)83(69)95)31-33-61(71)63-46-74-64(45-73(63)85)62-34-32-56(42-72(62)86(74,37-29-25-21-17-13-9-3)38-30-26-22-18-14-10-4)58-40-60(98-54-58)44-70-82(80(52-92)94-6)66-48-76(88)78(90)50-68(66)84(70)96/h31-34,39-50,53-54H,7-30,35-38H2,1-4H3/b69-43-,70-44-,81-79-,82-80+
InChIKeyNEVYCFVZLLJEBV-DRUUCRCWSA-N
XLogP26.10
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.79
LogP ≤ 526.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155640548) is (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc5c(cc3-4)C(CCCCCCCC)(CCCCCCCC)c3cc(-c4csc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])c4)ccc3-5)cs2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NEVYCFVZLLJEBV-DRUUCRCWSA-N. The full InChI is InChI=1S/C86H86F4N4O2S2/c1-7-11-15-19-23-27-35-85(36-28-24-20-16-12-8-2)71-41-55(57-39-59(97-53-57)43-69-81(79(51-91)93-5)65-47-75(87)77(89)49-67(65)83(69)95)31-33-61(71)63-46-74-64(45-73(63)85)62-34-32-56(42-72(62)86(74,37-29-25-21-17-13-9-3)38-30-26-22-18-14-10-4)58-40-60(98-54-58)44-70-82(80(52-92)94-6)66-48-76(88)78(90)50-68(66)84(70)96/h31-34,39-50,53-54H,7-30,35-38H2,1-4H3/b69-43-,70-44-,81-79-,82-80+.
What are the key properties of (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1347.79 g/mol, XLogP of 26.10, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[[4-[2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155640548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).