2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C106H122F4N8O3S5 — CID 171400316

IUPAC2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCc1c(/C=C/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CCc3ccc(OCC(CCCC)CCCCCC)cc3)c21
InChIInChI=1S/C106H122F4N8O3S5/c1-7-13-19-24-27-29-31-34-39-47-75-87(51-41-49-77-89(72(63-111)64-112)79-59-83(107)85(109)61-81(79)99(77)119)122-105-97-103(124-101(75)105)91-93-94(116-126-115-93)92-96(95(91)117(97)58-57-69-53-55-74(56-54-69)121-68-71(43-18-12-6)46-37-23-17-11-5)118(67-70(44-36-22-16-10-4)45-38-33-26-21-15-9-3)98-104(92)125-102-76(48-40-35-32-30-28-25-20-14-8-2)88(123-106(98)102)52-42-50-78-90(73(65-113)66-114)80-60-84(108)86(110)62-82(80)100(78)120/h41-42,49-56,59-62,70-71H,7-40,43-48,57-58,67-68H2,1-6H3/b51-41+,52-42+,77-49-,78-50-
InChIKeySUYYVFBSMXJREY-IUOLAGMGSA-N
MW1792.52 g/mol
LogP33.17
Rot. Bonds52

About 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 171400316) has the molecular formula C106H122F4N8O3S5 and a molecular weight of 1792.52 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID171400316
Molecular FormulaC106H122F4N8O3S5
Molecular Weight1792.52 g/mol
Exact Mass1790.82
IUPAC Name2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCc1c(/C=C/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CCc3ccc(OCC(CCCC)CCCCCC)cc3)c21
InChIInChI=1S/C106H122F4N8O3S5/c1-7-13-19-24-27-29-31-34-39-47-75-87(51-41-49-77-89(72(63-111)64-112)79-59-83(107)85(109)61-81(79)99(77)119)122-105-97-103(124-101(75)105)91-93-94(116-126-115-93)92-96(95(91)117(97)58-57-69-53-55-74(56-54-69)121-68-71(43-18-12-6)46-37-23-17-11-5)118(67-70(44-36-22-16-10-4)45-38-33-26-21-15-9-3)98-104(92)125-102-76(48-40-35-32-30-28-25-20-14-8-2)88(123-106(98)102)52-42-50-78-90(73(65-113)66-114)80-60-84(108)86(110)62-82(80)100(78)120/h41-42,49-56,59-62,70-71H,7-40,43-48,57-58,67-68H2,1-6H3/b51-41+,52-42+,77-49-,78-50-
InChIKeySUYYVFBSMXJREY-IUOLAGMGSA-N
XLogP33.17
TPSA174.17 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.52
LogP ≤ 533.17
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'}

Analyze 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-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-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 171400316) is 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCCCc1c(/C=C/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCCCC)CCCCCCCC)c4c3n(CCc3ccc(OCC(CCCC)CCCCCC)cc3)c21.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is SUYYVFBSMXJREY-IUOLAGMGSA-N. The full InChI is InChI=1S/C106H122F4N8O3S5/c1-7-13-19-24-27-29-31-34-39-47-75-87(51-41-49-77-89(72(63-111)64-112)79-59-83(107)85(109)61-81(79)99(77)119)122-105-97-103(124-101(75)105)91-93-94(116-126-115-93)92-96(95(91)117(97)58-57-69-53-55-74(56-54-69)121-68-71(43-18-12-6)46-37-23-17-11-5)118(67-70(44-36-22-16-10-4)45-38-33-26-21-15-9-3)98-104(92)125-102-76(48-40-35-32-30-28-25-20-14-8-2)88(123-106(98)102)52-42-50-78-90(73(65-113)66-114)80-60-84(108)86(110)62-82(80)100(78)120/h41-42,49-56,59-62,70-71H,7-40,43-48,57-58,67-68H2,1-6H3/b51-41+,52-42+,77-49-,78-50-.
What are the key properties of 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1792.52 g/mol, XLogP of 33.17, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-[3-[2-[4-(2-butyloctoxy)phenyl]ethyl]-23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(2-hexyldecyl)-8,22-di(undecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 171400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).