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

C90H78F4N4O2S2 — CID 155640576

IUPAC(2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)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/C90H78F4N4O2S2/c1-11-13-15-17-19-21-35-89(36-22-20-18-16-14-12-2)73-39-53(55-37-61(101-51-55)41-71-83(81(49-95)97-9)67-45-77(91)79(93)47-69(67)85(71)99)23-33-63(73)65-44-76-66(43-74(65)89)64-34-24-54(56-38-62(102-52-56)42-72-84(82(50-96)98-10)68-46-78(92)80(94)48-70(68)86(72)100)40-75(64)90(76,59-29-25-57(26-30-59)87(3,4)5)60-31-27-58(28-32-60)88(6,7)8/h23-34,37-48,51-52H,11-22,35-36H2,1-8H3/b71-41-,72-42-,83-81-,84-82+
InChIKeyUHKWFSUPRDSMNU-ADYWZYTISA-N
MW1387.77 g/mol
LogP25.29
Rot. Bonds20

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

(2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155640576) has the molecular formula C90H78F4N4O2S2 and a molecular weight of 1387.77 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID155640576
Molecular FormulaC90H78F4N4O2S2
Molecular Weight1387.77 g/mol
Exact Mass1386.55
IUPAC Name(2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)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/C90H78F4N4O2S2/c1-11-13-15-17-19-21-35-89(36-22-20-18-16-14-12-2)73-39-53(55-37-61(101-51-55)41-71-83(81(49-95)97-9)67-45-77(91)79(93)47-69(67)85(71)99)23-33-63(73)65-44-76-66(43-74(65)89)64-34-24-54(56-38-62(102-52-56)42-72-84(82(50-96)98-10)68-46-78(92)80(94)48-70(68)86(72)100)40-75(64)90(76,59-29-25-57(26-30-59)87(3,4)5)60-31-27-58(28-32-60)88(6,7)8/h23-34,37-48,51-52H,11-22,35-36H2,1-8H3/b71-41-,72-42-,83-81-,84-82+
InChIKeyUHKWFSUPRDSMNU-ADYWZYTISA-N
XLogP25.29
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.77
LogP ≤ 525.29
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'}

Analyze (2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155640576) is (2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[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(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is UHKWFSUPRDSMNU-ADYWZYTISA-N. The full InChI is InChI=1S/C90H78F4N4O2S2/c1-11-13-15-17-19-21-35-89(36-22-20-18-16-14-12-2)73-39-53(55-37-61(101-51-55)41-71-83(81(49-95)97-9)67-45-77(91)79(93)47-69(67)85(71)99)23-33-63(73)65-44-76-66(43-74(65)89)64-34-24-54(56-38-62(102-52-56)42-72-84(82(50-96)98-10)68-46-78(92)80(94)48-70(68)86(72)100)40-75(64)90(76,59-29-25-57(26-30-59)87(3,4)5)60-31-27-58(28-32-60)88(6,7)8/h23-34,37-48,51-52H,11-22,35-36H2,1-8H3/b71-41-,72-42-,83-81-,84-82+.
What are the key properties of (2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1387.77 g/mol, XLogP of 25.29, 20 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-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155640576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).