2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C118H124Cl4F2N4O2S4 — CID 164784556

IUPAC2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3c(F)c4c(c(F)c3-c3sc5cc(/C=C6\C(=O)c7cc(Cl)c(Cl)cc7C6=C(C#N)C#N)sc5c32)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc23)c1
InChIInChI=1S/C118H124Cl4F2N4O2S4/c1-9-17-25-33-41-73-49-74(42-34-26-18-10-2)54-83(53-73)117(84-55-75(43-35-27-19-11-3)50-76(56-84)44-36-28-20-12-4)105-103(115-107(117)113-99(133-115)63-87(131-113)61-93-101(81(69-125)70-126)89-65-95(119)97(121)67-91(89)111(93)129)110(124)106-104(109(105)123)116-108(114-100(134-116)64-88(132-114)62-94-102(82(71-127)72-128)90-66-96(120)98(122)68-92(90)112(94)130)118(106,85-57-77(45-37-29-21-13-5)51-78(58-85)46-38-30-22-14-6)86-59-79(47-39-31-23-15-7)52-80(60-86)48-40-32-24-16-8/h49-68H,9-48H2,1-8H3/b93-61-,94-62-
InChIKeyIUMQOVMGPDUQTL-XKLBEEBYSA-N
MW1938.39 g/mol
LogP37.00
Rot. Bonds46

About 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 164784556) has the molecular formula C118H124Cl4F2N4O2S4 and a molecular weight of 1938.39 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID164784556
Molecular FormulaC118H124Cl4F2N4O2S4
Molecular Weight1938.39 g/mol
Exact Mass1934.73
IUPAC Name2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3c(F)c4c(c(F)c3-c3sc5cc(/C=C6\C(=O)c7cc(Cl)c(Cl)cc7C6=C(C#N)C#N)sc5c32)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc23)c1
InChIInChI=1S/C118H124Cl4F2N4O2S4/c1-9-17-25-33-41-73-49-74(42-34-26-18-10-2)54-83(53-73)117(84-55-75(43-35-27-19-11-3)50-76(56-84)44-36-28-20-12-4)105-103(115-107(117)113-99(133-115)63-87(131-113)61-93-101(81(69-125)70-126)89-65-95(119)97(121)67-91(89)111(93)129)110(124)106-104(109(105)123)116-108(114-100(134-116)64-88(132-114)62-94-102(82(71-127)72-128)90-66-96(120)98(122)68-92(90)112(94)130)118(106,85-57-77(45-37-29-21-13-5)51-78(58-85)46-38-30-22-14-6)86-59-79(47-39-31-23-15-7)52-80(60-86)48-40-32-24-16-8/h49-68H,9-48H2,1-8H3/b93-61-,94-62-
InChIKeyIUMQOVMGPDUQTL-XKLBEEBYSA-N
XLogP37.00
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001938.39
LogP ≤ 537.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 164784556) is 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3c(F)c4c(c(F)c3-c3sc5cc(/C=C6\C(=O)c7cc(Cl)c(Cl)cc7C6=C(C#N)C#N)sc5c32)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc23)c1.
What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is IUMQOVMGPDUQTL-XKLBEEBYSA-N. The full InChI is InChI=1S/C118H124Cl4F2N4O2S4/c1-9-17-25-33-41-73-49-74(42-34-26-18-10-2)54-83(53-73)117(84-55-75(43-35-27-19-11-3)50-76(56-84)44-36-28-20-12-4)105-103(115-107(117)113-99(133-115)63-87(131-113)61-93-101(81(69-125)70-126)89-65-95(119)97(121)67-91(89)111(93)129)110(124)106-104(109(105)123)116-108(114-100(134-116)64-88(132-114)62-94-102(82(71-127)72-128)90-66-96(120)98(122)68-92(90)112(94)130)118(106,85-57-77(45-37-29-21-13-5)51-78(58-85)46-38-30-22-14-6)86-59-79(47-39-31-23-15-7)52-80(60-86)48-40-32-24-16-8/h49-68H,9-48H2,1-8H3/b93-61-,94-62-.
What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1938.39 g/mol, XLogP of 37.00, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3,5-dihexylphenyl)-2,14-difluoro-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 164784556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).