2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile

C116H114N6O4S8 — CID 162503101

About 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile

2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile (PubChem CID 162503101) has the molecular formula C116H114N6O4S8 and a molecular weight of 1912.76 g/mol. Its IUPAC name is 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile
• PubChem CID: 162503101
• Molecular Formula: C116H114N6O4S8
• Molecular Weight: 1912.76 g/mol
• Exact Mass: 1910.67
• IUPAC Name: 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(-c5sc(/C=C6\C(=O)c7cnccc7C6=C(C#N)C#N)cc5OCC(CC)CCCC)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(-c4sc(/C=C6\C(=O)c7cnccc7C6=C(C#N)C#N)cc4OCC(CC)CCCC)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
• InChI: InChI=1S/C116H114N6O4S8/c1-9-17-23-27-33-73-37-45-79(46-38-73)115(80-47-39-74(40-48-80)34-28-24-18-10-2)99-107-95(61-93(129-107)105-91(125-69-71(15-7)31-21-13-5)59-83(127-105)57-87-97(77(63-117)64-118)85-53-55-121-67-89(85)103(87)123)131-109(99)111-101(115)113-114(133-111)102-112(134-113)110-100(116(102,81-49-41-75(42-50-81)35-29-25-19-11-3)82-51-43-76(44-52-82)36-30-26-20-12-4)108-96(132-110)62-94(130-108)106-92(126-70-72(16-8)32-22-14-6)60-84(128-106)58-88-98(78(65-119)66-120)86-54-56-122-68-90(86)104(88)124/h37-62,67-68,71-72H,9-36,69-70H2,1-8H3/b87-57-,88-58-
• InChIKey: URGOYRYTFDNRTC-HXBMTSNHSA-N
• XLogP: 34.33
• TPSA: 173.54 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.76
LogP ≤ 5	34.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile?

The IUPAC name of 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile (CID 162503101) is 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile?

The canonical SMILES for 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(-c5sc(/C=C6\C(=O)c7cnccc7C6=C(C#N)C#N)cc5OCC(CC)CCCC)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(-c4sc(/C=C6\C(=O)c7cnccc7C6=C(C#N)C#N)cc4OCC(CC)CCCC)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.

What is the InChIKey of 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile?

The InChIKey is URGOYRYTFDNRTC-HXBMTSNHSA-N. The full InChI is InChI=1S/C116H114N6O4S8/c1-9-17-23-27-33-73-37-45-79(46-38-73)115(80-47-39-74(40-48-80)34-28-24-18-10-2)99-107-95(61-93(129-107)105-91(125-69-71(15-7)31-21-13-5)59-83(127-105)57-87-97(77(63-117)64-118)85-53-55-121-67-89(85)103(87)123)131-109(99)111-101(115)113-114(133-111)102-112(134-113)110-100(116(102,81-49-41-75(42-50-81)35-29-25-19-11-3)82-51-43-76(44-52-82)36-30-26-20-12-4)108-96(132-110)62-94(130-108)106-92(126-70-72(16-8)32-22-14-6)60-84(128-106)58-88-98(78(65-119)66-120)86-54-56-122-68-90(86)104(88)124/h37-62,67-68,71-72H,9-36,69-70H2,1-8H3/b87-57-,88-58-.

What are the key properties of 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile?

2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile has a molecular weight of 1912.76 g/mol, XLogP of 34.33, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z)-6-[[5-[20-[5-[(Z)-[5-(dicyanomethylidene)-7-oxocyclopenta[c]pyridin-6-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-7-oxocyclopenta[c]pyridin-5-ylidene]propanedinitrile is sourced from PubChem (CID 162503101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).