2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde

C228H256N12O12S12 — CID 160957860

About 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde

2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde (PubChem CID 160957860) has the molecular formula C228H256N12O12S12 and a molecular weight of 3741.43 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde
• PubChem CID: 160957860
• Molecular Formula: C228H256N12O12S12
• Molecular Weight: 3741.43 g/mol
• Exact Mass: 3737.64
• IUPAC Name: 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde
• SMILES: CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3cc(-c4ccc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc45)sc3-c3sc4c5c(sc4c32)-c2sc(-c3ccc(/C=C4\C(=O)c6ccccc6C4=C(C#N)C#N)c4nsnc34)cc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3cc(-c4ccc(C=O)c5nsnc45)sc3-c3sc4c5c(sc4c32)-c2sc(-c3ccc(C=O)c4nsnc34)cc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C126H132N8O6S6.C102H124N4O6S6/c1-5-9-13-17-21-25-29-33-37-45-73-137-93-63-55-89(56-64-93)125(90-57-65-94(66-58-90)138-74-46-38-34-30-26-22-18-14-10-6-2)105-79-107(101-71-53-85(113-115(101)133-145-131-113)77-103-109(87(81-127)82-128)97-49-41-43-51-99(97)117(103)135)141-119(105)121-111(125)123-124(143-121)112-122(144-123)120-106(80-108(142-120)102-72-54-86(114-116(102)134-146-132-114)78-104-110(88(83-129)84-130)98-50-42-44-52-100(98)118(104)136)126(112,91-59-67-95(68-60-91)139-75-47-39-35-31-27-23-19-15-11-7-3)92-61-69-96(70-62-92)140-76-48-40-36-32-28-24-20-16-12-8-4;1-5-9-13-17-21-25-29-33-37-41-65-109-79-55-47-75(48-56-79)101(76-49-57-80(58-50-76)110-66-42-38-34-30-26-22-18-14-10-6-2)85-69-87(83-63-45-73(71-107)91-93(83)105-117-103-91)113-95(85)97-89(101)99-100(115-97)90-98(116-99)96-86(70-88(114-96)84-64-46-74(72-108)92-94(84)106-118-104-92)102(90,77-51-59-81(60-52-77)111-67-43-39-35-31-27-23-19-15-11-7-3)78-53-61-82(62-54-78)112-68-44-40-36-32-28-24-20-16-12-8-4/h41-44,49-72,77-80H,5-40,45-48,73-76H2,1-4H3;45-64,69-72H,5-44,65-68H2,1-4H3/b103-77-,104-78-
• InChIKey: SWPYTQDAVHHQPW-ILYBQHEJSA-N
• XLogP: 68.49
• TPSA: 340.40 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 112
• Heavy Atoms: 264
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3741.43
LogP ≤ 5	68.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde?

The IUPAC name of 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde (CID 160957860) is 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde.

What is the SMILES notation for 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde?

The canonical SMILES for 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde is CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3cc(-c4ccc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc45)sc3-c3sc4c5c(sc4c32)-c2sc(-c3ccc(/C=C4\C(=O)c6ccccc6C4=C(C#N)C#N)c4nsnc34)cc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3cc(-c4ccc(C=O)c5nsnc45)sc3-c3sc4c5c(sc4c32)-c2sc(-c3ccc(C=O)c4nsnc34)cc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.

What is the InChIKey of 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde?

The InChIKey is SWPYTQDAVHHQPW-ILYBQHEJSA-N. The full InChI is InChI=1S/C126H132N8O6S6.C102H124N4O6S6/c1-5-9-13-17-21-25-29-33-37-45-73-137-93-63-55-89(56-64-93)125(90-57-65-94(66-58-90)138-74-46-38-34-30-26-22-18-14-10-6-2)105-79-107(101-71-53-85(113-115(101)133-145-131-113)77-103-109(87(81-127)82-128)97-49-41-43-51-99(97)117(103)135)141-119(105)121-111(125)123-124(143-121)112-122(144-123)120-106(80-108(142-120)102-72-54-86(114-116(102)134-146-132-114)78-104-110(88(83-129)84-130)98-50-42-44-52-100(98)118(104)136)126(112,91-59-67-95(68-60-91)139-75-47-39-35-31-27-23-19-15-11-7-3)92-61-69-96(70-62-92)140-76-48-40-36-32-28-24-20-16-12-8-4;1-5-9-13-17-21-25-29-33-37-41-65-109-79-55-47-75(48-56-79)101(76-49-57-80(58-50-76)110-66-42-38-34-30-26-22-18-14-10-6-2)85-69-87(83-63-45-73(71-107)91-93(83)105-117-103-91)113-95(85)97-89(101)99-100(115-97)90-98(116-99)96-86(70-88(114-96)84-64-46-74(72-108)92-94(84)106-118-104-92)102(90,77-51-59-81(60-52-77)111-67-43-39-35-31-27-23-19-15-11-7-3)78-53-61-82(62-54-78)112-68-44-40-36-32-28-24-20-16-12-8-4/h41-44,49-72,77-80H,5-40,45-48,73-76H2,1-4H3;45-64,69-72H,5-44,65-68H2,1-4H3/b103-77-,104-78-;.

What are the key properties of 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde?

2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde has a molecular weight of 3741.43 g/mol, XLogP of 68.49, 112 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[4-[16-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,13,13-tetrakis(4-dodecoxyphenyl)-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]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;4-[3,3,13,13-tetrakis(4-dodecoxyphenyl)-16-(7-formyl-2,1,3-benzothiadiazol-4-yl)-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]-2,1,3-benzothiadiazole-7-carbaldehyde is sourced from PubChem (CID 160957860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).