2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde

C156H152N4O12S8 — CID 161219565

About 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde

2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde (PubChem CID 161219565) has the molecular formula C156H152N4O12S8 and a molecular weight of 2531.48 g/mol. Its IUPAC name is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde
• PubChem CID: 161219565
• Molecular Formula: C156H152N4O12S8
• Molecular Weight: 2531.48 g/mol
• Exact Mass: 2528.92
• IUPAC Name: 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde
• SMILES: CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(C=O)sc3-c3sc4c5c(sc4c32)-c2sc(C=O)cc2C5(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
• InChI: InChI=1S/C90H80N4O6S4.C66H72O6S4/c1-5-9-13-21-45-97-63-37-29-59(30-38-63)89(60-31-39-64(40-32-60)98-46-22-14-10-6-2)75-51-67(49-73-77(57(53-91)54-92)69-25-17-19-27-71(69)81(73)95)101-83(75)85-79(89)87-88(103-85)80-86(104-87)84-76(52-68(102-84)50-74-78(58(55-93)56-94)70-26-18-20-28-72(70)82(74)96)90(80,61-33-41-65(42-34-61)99-47-23-15-11-7-3)62-35-43-66(44-36-62)100-48-24-16-12-8-4;1-5-9-13-17-37-69-49-29-21-45(22-30-49)65(46-23-31-50(32-24-46)70-38-18-14-10-6-2)55-41-53(43-67)73-59(55)61-57(65)63-64(75-61)58-62(76-63)60-56(42-54(44-68)74-60)66(58,47-25-33-51(34-26-47)71-39-19-15-11-7-3)48-27-35-52(36-28-48)72-40-20-16-12-8-4/h17-20,25-44,49-52H,5-16,21-24,45-48H2,1-4H3;21-36,41-44H,5-20,37-40H2,1-4H3/b73-49-,74-50-
• InChIKey: UXIDQDDDPYTGOW-NHLISERRSA-N
• XLogP: 43.08
• TPSA: 237.28 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 60
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2531.48
LogP ≤ 5	43.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde?

The IUPAC name of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde (CID 161219565) is 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde.

What is the SMILES notation for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde?

The canonical SMILES for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde is CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)sc3-c3sc4c5c(sc4c32)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C5(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(C=O)sc3-c3sc4c5c(sc4c32)-c2sc(C=O)cc2C5(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.

What is the InChIKey of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde?

The InChIKey is UXIDQDDDPYTGOW-NHLISERRSA-N. The full InChI is InChI=1S/C90H80N4O6S4.C66H72O6S4/c1-5-9-13-21-45-97-63-37-29-59(30-38-63)89(60-31-39-64(40-32-60)98-46-22-14-10-6-2)75-51-67(49-73-77(57(53-91)54-92)69-25-17-19-27-71(69)81(73)95)101-83(75)85-79(89)87-88(103-85)80-86(104-87)84-76(52-68(102-84)50-74-78(58(55-93)56-94)70-26-18-20-28-72(70)82(74)96)90(80,61-33-41-65(42-34-61)99-47-23-15-11-7-3)62-35-43-66(44-36-62)100-48-24-16-12-8-4;1-5-9-13-17-37-69-49-29-21-45(22-30-49)65(46-23-31-50(32-24-46)70-38-18-14-10-6-2)55-41-53(43-67)73-59(55)61-57(65)63-64(75-61)58-62(76-63)60-56(42-54(44-68)74-60)66(58,47-25-33-51(34-26-47)71-39-19-15-11-7-3)48-27-35-52(36-28-48)72-40-20-16-12-8-4/h17-20,25-44,49-52H,5-16,21-24,45-48H2,1-4H3;21-36,41-44H,5-20,37-40H2,1-4H3/b73-49-,74-50-;.

What are the key properties of 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde?

2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde has a molecular weight of 2531.48 g/mol, XLogP of 43.08, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde is sourced from PubChem (CID 161219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).