2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal

C196H192Cl6N6O13S10 — CID 161221976

About 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal

2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal (PubChem CID 161221976) has the molecular formula C196H192Cl6N6O13S10 and a molecular weight of 3373.11 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
• PubChem CID: 161221976
• Molecular Formula: C196H192Cl6N6O13S10
• Molecular Weight: 3373.11 g/mol
• Exact Mass: 3366.99
• IUPAC Name: 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
• SMILES: CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(/C=C/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=C4\C(=O)c6cc(Cl)c(Cl)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1.CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(/C=C/C=O)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=O)sc3c2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1.N#CC(C#N)=C1CC(=O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C104H96Cl4N4O6S5.C80H92O6S5.C12H4Cl2N2O/c1-9-17-23-61(13-5)57-115-71-39-31-67(32-40-71)103(68-33-41-72(42-34-68)116-58-62(14-6)24-18-10-2)83-47-75(27-21-29-77-89(65(53-109)54-110)79-49-84(105)86(107)51-81(79)94(77)113)119-96(83)98-92(103)100-102(122-98)93-101(123-100)99-91(97-88(121-99)48-76(120-97)28-22-30-78-90(66(55-111)56-112)80-50-85(106)87(108)52-82(80)95(78)114)104(93,69-35-43-73(44-36-69)117-59-63(15-7)25-19-11-3)70-37-45-74(46-38-70)118-60-64(16-8)26-20-12-4;1-9-17-23-53(13-5)49-83-61-37-29-57(30-38-61)79(58-31-39-62(40-32-58)84-50-54(14-6)24-18-10-2)67-47-65(27-21-45-81)87-72(67)74-70(79)76-78(90-74)71-77(91-76)75-69(73-68(89-75)48-66(88-73)28-22-46-82)80(71,59-33-41-63(42-34-59)85-51-55(15-7)25-19-11-3)60-35-43-64(44-36-60)86-52-56(16-8)26-20-12-4;13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h21-22,27-52,61-64H,9-20,23-26,57-60H2,1-8H3;21-22,27-48,53-56H,9-20,23-26,49-52H2,1-8H3;1-2H,3H2/b27-21+,28-22+,77-29-,78-30-;27-21+,28-22+
• InChIKey: UXQCTQMUVAQXOD-ZATBOLCCSA-N
• XLogP: 58.51
• TPSA: 301.93 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 72
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3373.11
LogP ≤ 5	58.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?

The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal (CID 161221976) is 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal.

What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?

The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal is CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(/C=C/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=C4\C(=O)c6cc(Cl)c(Cl)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1.CCCCC(CC)COc1ccc(C2(c3ccc(OCC(CC)CCCC)cc3)c3cc(/C=C/C=O)sc3-c3sc4c5c(sc4c32)-c2sc3cc(/C=C/C=O)sc3c2C5(c2ccc(OCC(CC)CCCC)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1.N#CC(C#N)=C1CC(=O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?

The InChIKey is UXQCTQMUVAQXOD-ZATBOLCCSA-N. The full InChI is InChI=1S/C104H96Cl4N4O6S5.C80H92O6S5.C12H4Cl2N2O/c1-9-17-23-61(13-5)57-115-71-39-31-67(32-40-71)103(68-33-41-72(42-34-68)116-58-62(14-6)24-18-10-2)83-47-75(27-21-29-77-89(65(53-109)54-110)79-49-84(105)86(107)51-81(79)94(77)113)119-96(83)98-92(103)100-102(122-98)93-101(123-100)99-91(97-88(121-99)48-76(120-97)28-22-30-78-90(66(55-111)56-112)80-50-85(106)87(108)52-82(80)95(78)114)104(93,69-35-43-73(44-36-69)117-59-63(15-7)25-19-11-3)70-37-45-74(46-38-70)118-60-64(16-8)26-20-12-4;1-9-17-23-53(13-5)49-83-61-37-29-57(30-38-61)79(58-31-39-62(40-32-58)84-50-54(14-6)24-18-10-2)67-47-65(27-21-45-81)87-72(67)74-70(79)76-78(90-74)71-77(91-76)75-69(73-68(89-75)48-66(88-73)28-22-46-82)80(71,59-33-41-63(42-34-59)85-51-55(15-7)25-19-11-3)60-35-43-64(44-36-60)86-52-56(16-8)26-20-12-4;13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h21-22,27-52,61-64H,9-20,23-26,57-60H2,1-8H3;21-22,27-48,53-56H,9-20,23-26,49-52H2,1-8H3;1-2H,3H2/b27-21+,28-22+,77-29-,78-30-;27-21+,28-22+;.

What are the key properties of 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal?

2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal has a molecular weight of 3373.11 g/mol, XLogP of 58.51, 72 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5,6-dichloro-2-[(E)-3-[19-[(E,3Z)-3-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis[4-(2-ethylhexoxy)phenyl]-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal is sourced from PubChem (CID 161221976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).