(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C102H82F4N4O2S6 — CID 162471550

About (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 162471550) has the molecular formula C102H82F4N4O2S6 and a molecular weight of 1664.20 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 162471550
• Molecular Formula: C102H82F4N4O2S6
• Molecular Weight: 1664.20 g/mol
• Exact Mass: 1662.47
• IUPAC Name: (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2ccc(-c3cc4sc5c(c4s3)C(c3ccc(CCCCCC)cc3)(c3ccc(CCCCCC)cc3)c3cc4c(cc3-5)C(c3ccc(CCCCCC)cc3)(c3ccc(CCCCCC)cc3)c3c-4sc4cc(-c5ccc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])s5)sc34)s2)\C(=O)c2cc(F)c(F)cc2\1
• InChI: InChI=1S/C102H82F4N4O2S6/c1-7-11-15-19-23-59-27-35-63(36-28-59)101(64-37-29-60(30-38-64)24-20-16-12-8-2)77-49-74-78(50-73(77)97-93(101)99-89(117-97)55-87(115-99)85-45-43-67(113-85)47-75-91(83(57-107)109-5)69-51-79(103)81(105)53-71(69)95(75)111)102(65-39-31-61(32-40-65)25-21-17-13-9-3,66-41-33-62(34-42-66)26-22-18-14-10-4)94-98(74)118-90-56-88(116-100(90)94)86-46-44-68(114-86)48-76-92(84(58-108)110-6)70-52-80(104)82(106)54-72(70)96(76)112/h27-56H,7-26H2,1-4H3/b75-47-,76-48-,91-83-,92-84+
• InChIKey: WLIMCYXYLLLWNI-XZLNONOMSA-N
• XLogP: 30.34
• TPSA: 90.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.20
LogP ≤ 5	30.34
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-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 162471550) is (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2ccc(-c3cc4sc5c(c4s3)C(c3ccc(CCCCCC)cc3)(c3ccc(CCCCCC)cc3)c3cc4c(cc3-5)C(c3ccc(CCCCCC)cc3)(c3ccc(CCCCCC)cc3)c3c-4sc4cc(-c5ccc(/C=C6\C(=O)c7cc(F)c(F)cc7\C6=C(\C#N)[N+]#[C-])s5)sc34)s2)\C(=O)c2cc(F)c(F)cc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is WLIMCYXYLLLWNI-XZLNONOMSA-N. The full InChI is InChI=1S/C102H82F4N4O2S6/c1-7-11-15-19-23-59-27-35-63(36-28-59)101(64-37-29-60(30-38-64)24-20-16-12-8-2)77-49-74-78(50-73(77)97-93(101)99-89(117-97)55-87(115-99)85-45-43-67(113-85)47-75-91(83(57-107)109-5)69-51-79(103)81(105)53-71(69)95(75)111)102(65-39-31-61(32-40-65)25-21-17-13-9-3,66-41-33-62(34-42-66)26-22-18-14-10-4)94-98(74)118-90-56-88(116-100(90)94)86-46-44-68(114-86)48-76-92(84(58-108)110-6)70-52-80(104)82(106)54-72(70)96(76)112/h27-56H,7-26H2,1-4H3/b75-47-,76-48-,91-83-,92-84+.

What are the key properties of (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1664.20 g/mol, XLogP of 30.34, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 162471550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).