2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C90H48N8O2S6 — CID 134410403

About 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 134410403) has the molecular formula C90H48N8O2S6 and a molecular weight of 1465.83 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 134410403
• Molecular Formula: C90H48N8O2S6
• Molecular Weight: 1465.83 g/mol
• Exact Mass: 1464.22
• IUPAC Name: 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4sc(-c5ccc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)c6nsnc56)cc4cc3-c3sc4c5c(sc4c32)-c2cc3cc(-c4ccc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)c6nsnc46)sc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C90H48N8O2S6/c1-45-13-23-55(24-14-45)89(56-25-15-46(2)16-26-56)69-39-71-51(37-73(101-71)63-31-21-49(79-81(63)97-105-95-79)33-67-75(53(41-91)42-92)59-9-5-7-11-61(59)83(67)99)35-65(69)85-77(89)87-88(103-85)78-86(104-87)66-36-52-38-74(102-72(52)40-70(66)90(78,57-27-17-47(3)18-28-57)58-29-19-48(4)20-30-58)64-32-22-50(80-82(64)98-106-96-80)34-68-76(54(43-93)44-94)60-10-6-8-12-62(60)84(68)100/h5-40H,1-4H3/b67-33-,68-34-
• InChIKey: RBNCHIDSYRUPEL-DZFUHLGHSA-N
• XLogP: 22.86
• TPSA: 180.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.83
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', '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-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 134410403) is 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4sc(-c5ccc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)c6nsnc56)cc4cc3-c3sc4c5c(sc4c32)-c2cc3cc(-c4ccc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)c6nsnc46)sc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is RBNCHIDSYRUPEL-DZFUHLGHSA-N. The full InChI is InChI=1S/C90H48N8O2S6/c1-45-13-23-55(24-14-45)89(56-25-15-46(2)16-26-56)69-39-71-51(37-73(101-71)63-31-21-49(79-81(63)97-105-95-79)33-67-75(53(41-91)42-92)59-9-5-7-11-61(59)83(67)99)35-65(69)85-77(89)87-88(103-85)78-86(104-87)66-36-52-38-74(102-72(52)40-70(66)90(78,57-27-17-47(3)18-28-57)58-29-19-48(4)20-30-58)64-32-22-50(80-82(64)98-106-96-80)34-68-76(54(43-93)44-94)60-10-6-8-12-62(60)84(68)100/h5-40H,1-4H3/b67-33-,68-34-.

What are the key properties of 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1465.83 g/mol, XLogP of 22.86, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[4-[22-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 134410403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).