(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C118H116F2N4O2S6 — CID 154612963

About (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154612963) has the molecular formula C118H116F2N4O2S6 and a molecular weight of 1852.65 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 154612963
• Molecular Formula: C118H116F2N4O2S6
• Molecular Weight: 1852.65 g/mol
• Exact Mass: 1850.74
• IUPAC Name: (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)\C(=O)c2ccccc2\1
• InChI: InChI=1S/C118H116F2N4O2S6/c1-11-19-25-29-43-75-47-37-51-79(59-75)117(80-52-38-48-76(60-80)44-30-26-20-12-2)91-67-83(65-89-101(95(71-121)123-9)85-55-33-35-57-87(85)109(89)125)127-111(91)115-107(117)105-103(99-69-93(119)97(129-99)63-73(17-7)41-23-15-5)114-106(104(113(105)131-115)100-70-94(120)98(130-100)64-74(18-8)42-24-16-6)108-116(132-114)112-92(68-84(128-112)66-90-102(96(72-122)124-10)86-56-34-36-58-88(86)110(90)126)118(108,81-53-39-49-77(61-81)45-31-27-21-13-3)82-54-40-50-78(62-82)46-32-28-22-14-4/h33-40,47-62,65-70,73-74H,11-32,41-46,63-64H2,1-8H3/b89-65-,90-66-,101-95-,102-96+
• InChIKey: GQSNQLUYTMZCEQ-QBUNKWGOSA-N
• XLogP: 35.58
• TPSA: 90.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1852.65
LogP ≤ 5	35.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 154612963) is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)-c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2cccc(CCCCCC)c2)c2cccc(CCCCCC)c2)\C(=O)c2ccccc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is GQSNQLUYTMZCEQ-QBUNKWGOSA-N. The full InChI is InChI=1S/C118H116F2N4O2S6/c1-11-19-25-29-43-75-47-37-51-79(59-75)117(80-52-38-48-76(60-80)44-30-26-20-12-2)91-67-83(65-89-101(95(71-121)123-9)85-55-33-35-57-87(85)109(89)125)127-111(91)115-107(117)105-103(99-69-93(119)97(129-99)63-73(17-7)41-23-15-5)114-106(104(113(105)131-115)100-70-94(120)98(130-100)64-74(18-8)42-24-16-6)108-116(132-114)112-92(68-84(128-112)66-90-102(96(72-122)124-10)86-56-34-36-58-88(86)110(90)126)118(108,81-53-39-49-77(61-81)45-31-27-21-13-3)82-54-40-50-78(62-82)46-32-28-22-14-4/h33-40,47-62,65-70,73-74H,11-32,41-46,63-64H2,1-8H3/b89-65-,90-66-,101-95-,102-96+.

What are the key properties of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1852.65 g/mol, XLogP of 35.58, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154612963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).