2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate

C117H132F4N4O6S6 — CID 171662505

IUPAC2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1cc2c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)c6sc(C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc56)cc3C43c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)c2s1
InChIInChI=1S/C117H132F4N4O6S6/c1-11-15-19-23-27-31-33-37-41-45-49-73(47-43-39-35-29-25-21-17-13-3)71-130-113(128)101-63-87-107(136-101)97(61-85-103(75(67-122)68-123)81-57-93(118)95(120)59-83(81)105(85)126)132-109(87)99-65-91-111(134-99)112-92(117(91)89-55-77(115(5,6)7)51-53-79(89)80-54-52-78(56-90(80)117)116(8,9)10)66-100(135-112)110-88-64-102(137-108(88)98(133-110)62-86-104(76(69-124)70-125)82-58-94(119)96(121)60-84(82)106(86)127)114(129)131-72-74(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-66,73-74H,11-50,71-72H2,1-10H3/b85-61-,86-62-
InChIKeyROMHWTCFKGNESY-LGPISZDQSA-N
MW1958.76 g/mol
LogP36.58
Rot. Bonds50

About 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate

2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 171662505) has the molecular formula C117H132F4N4O6S6 and a molecular weight of 1958.76 g/mol. Its IUPAC name is 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate
PubChem CID171662505
Molecular FormulaC117H132F4N4O6S6
Molecular Weight1958.76 g/mol
Exact Mass1956.84
IUPAC Name2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1cc2c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)c6sc(C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc56)cc3C43c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)c2s1
InChIInChI=1S/C117H132F4N4O6S6/c1-11-15-19-23-27-31-33-37-41-45-49-73(47-43-39-35-29-25-21-17-13-3)71-130-113(128)101-63-87-107(136-101)97(61-85-103(75(67-122)68-123)81-57-93(118)95(120)59-83(81)105(85)126)132-109(87)99-65-91-111(134-99)112-92(117(91)89-55-77(115(5,6)7)51-53-79(89)80-54-52-78(56-90(80)117)116(8,9)10)66-100(135-112)110-88-64-102(137-108(88)98(133-110)62-86-104(76(69-124)70-125)82-58-94(119)96(121)60-84(82)106(86)127)114(129)131-72-74(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-66,73-74H,11-50,71-72H2,1-10H3/b85-61-,86-62-
InChIKeyROMHWTCFKGNESY-LGPISZDQSA-N
XLogP36.58
TPSA181.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.76
LogP ≤ 536.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate (CID 171662505) is 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1cc2c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)c6sc(C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)cc56)cc3C43c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)c2s1.
What is the InChIKey of 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is ROMHWTCFKGNESY-LGPISZDQSA-N. The full InChI is InChI=1S/C117H132F4N4O6S6/c1-11-15-19-23-27-31-33-37-41-45-49-73(47-43-39-35-29-25-21-17-13-3)71-130-113(128)101-63-87-107(136-101)97(61-85-103(75(67-122)68-123)81-57-93(118)95(120)59-83(81)105(85)126)132-109(87)99-65-91-111(134-99)112-92(117(91)89-55-77(115(5,6)7)51-53-79(89)80-54-52-78(56-90(80)117)116(8,9)10)66-100(135-112)110-88-64-102(137-108(88)98(133-110)62-86-104(76(69-124)70-125)82-58-94(119)96(121)60-84(82)106(86)127)114(129)131-72-74(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-66,73-74H,11-50,71-72H2,1-10H3/b85-61-,86-62-.
What are the key properties of 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate?
2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1958.76 g/mol, XLogP of 36.58, 50 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 4-[2',7'-ditert-butyl-10-[2-(2-decyltetradecoxycarbonyl)-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophen-4-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-4-yl]-6-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 171662505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).