2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile

C122H144F2N8O3S7 — CID 171400311

IUPAC2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc(CCn2c3c4sc(/C=C/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)c(-c5cc(F)c(CC(CCCCCC)CCCCCCCC)s5)c4sc3c3c4nsnc4c4c5sc6c(-c7cc(F)c(CC(CCCCCC)CCCCCCCC)s7)c(/C=C/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)sc6c5n(CCC(C)CCCC(C)C)c4c32)cc1
InChIInChI=1S/C122H144F2N8O3S7/c1-10-16-22-28-31-37-51-83(49-34-25-19-13-4)71-99-95(123)73-101(136-99)105-97(61-45-59-93-103(86(75-125)76-126)89-55-40-42-57-91(89)115(93)133)138-121-113-117(140-119(105)121)107-109-110(130-142-129-109)108-112(111(107)131(113)69-67-81(9)48-44-47-80(7)8)132(70-68-82-63-65-88(66-64-82)135-79-85(53-36-27-21-15-6)54-39-33-30-24-18-12-3)114-118(108)141-120-106(102-74-96(124)100(137-102)72-84(50-35-26-20-14-5)52-38-32-29-23-17-11-2)98(139-122(114)120)62-46-60-94-104(87(77-127)78-128)90-56-41-43-58-92(90)116(94)134/h40-43,45-46,55-66,73-74,80-81,83-85H,10-39,44,47-54,67-72,79H2,1-9H3/b61-45+,62-46+,93-59-,94-60-
InChIKeyFKJORCDQQPKMFN-DXSCIGCGSA-N
MW2033.01 g/mol
LogP39.04
Rot. Bonds59

About 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 171400311) has the molecular formula C122H144F2N8O3S7 and a molecular weight of 2033.01 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID171400311
Molecular FormulaC122H144F2N8O3S7
Molecular Weight2033.01 g/mol
Exact Mass2030.94
IUPAC Name2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc(CCn2c3c4sc(/C=C/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)c(-c5cc(F)c(CC(CCCCCC)CCCCCCCC)s5)c4sc3c3c4nsnc4c4c5sc6c(-c7cc(F)c(CC(CCCCCC)CCCCCCCC)s7)c(/C=C/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)sc6c5n(CCC(C)CCCC(C)C)c4c32)cc1
InChIInChI=1S/C122H144F2N8O3S7/c1-10-16-22-28-31-37-51-83(49-34-25-19-13-4)71-99-95(123)73-101(136-99)105-97(61-45-59-93-103(86(75-125)76-126)89-55-40-42-57-91(89)115(93)133)138-121-113-117(140-119(105)121)107-109-110(130-142-129-109)108-112(111(107)131(113)69-67-81(9)48-44-47-80(7)8)132(70-68-82-63-65-88(66-64-82)135-79-85(53-36-27-21-15-6)54-39-33-30-24-18-12-3)114-118(108)141-120-106(102-74-96(124)100(137-102)72-84(50-35-26-20-14-5)52-38-32-29-23-17-11-2)98(139-122(114)120)62-46-60-94-104(87(77-127)78-128)90-56-41-43-58-92(90)116(94)134/h40-43,45-46,55-66,73-74,80-81,83-85H,10-39,44,47-54,67-72,79H2,1-9H3/b61-45+,62-46+,93-59-,94-60-
InChIKeyFKJORCDQQPKMFN-DXSCIGCGSA-N
XLogP39.04
TPSA174.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds59
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.01
LogP ≤ 539.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 171400311) is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCC(CCCCCC)COc1ccc(CCn2c3c4sc(/C=C/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)c(-c5cc(F)c(CC(CCCCCC)CCCCCCCC)s5)c4sc3c3c4nsnc4c4c5sc6c(-c7cc(F)c(CC(CCCCCC)CCCCCCCC)s7)c(/C=C/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)sc6c5n(CCC(C)CCCC(C)C)c4c32)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is FKJORCDQQPKMFN-DXSCIGCGSA-N. The full InChI is InChI=1S/C122H144F2N8O3S7/c1-10-16-22-28-31-37-51-83(49-34-25-19-13-4)71-99-95(123)73-101(136-99)105-97(61-45-59-93-103(86(75-125)76-126)89-55-40-42-57-91(89)115(93)133)138-121-113-117(140-119(105)121)107-109-110(130-142-129-109)108-112(111(107)131(113)69-67-81(9)48-44-47-80(7)8)132(70-68-82-63-65-88(66-64-82)135-79-85(53-36-27-21-15-6)54-39-33-30-24-18-12-3)114-118(108)141-120-106(102-74-96(124)100(137-102)72-84(50-35-26-20-14-5)52-38-32-29-23-17-11-2)98(139-122(114)120)62-46-60-94-104(87(77-127)78-128)90-56-41-43-58-92(90)116(94)134/h40-43,45-46,55-66,73-74,80-81,83-85H,10-39,44,47-54,67-72,79H2,1-9H3/b61-45+,62-46+,93-59-,94-60-.
What are the key properties of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 2033.01 g/mol, XLogP of 39.04, 59 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3,7-dimethyloctyl)-8,22-bis[4-fluoro-5-(2-hexyldecyl)thiophen-2-yl]-3-[2-[4-(2-hexyldecoxy)phenyl]ethyl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 171400311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).