(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C118H114F4N4O4S6 — CID 154613000

About (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154613000) has the molecular formula C118H114F4N4O4S6 and a molecular weight of 1920.63 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 154613000
• Molecular Formula: C118H114F4N4O4S6
• Molecular Weight: 1920.63 g/mol
• Exact Mass: 1918.71
• IUPAC Name: (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1
• InChI: InChI=1S/C118H114F4N4O4S6/c1-11-19-25-29-35-73-39-47-77(48-40-73)117(78-49-41-74(42-50-78)36-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-55-57-99(133-97)129-69-71(17-7)33-23-15-5)114-106(104(113(105)135-115)98-56-58-100(134-98)130-70-72(18-8)34-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-51-43-75(44-52-79)37-31-27-21-13-3)80-53-45-76(46-54-80)38-32-28-22-14-4/h39-66,71-72H,11-38,69-70H2,1-8H3/b87-59-,88-60-,101-95-,102-96+
• InChIKey: KNHOOQITEMNFND-DIGBOYDZSA-N
• XLogP: 35.53
• TPSA: 108.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.63
LogP ≤ 5	35.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 154613000) is (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)-c2sc4c(-c5ccc(OCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(OCC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)\C(=O)c2cc(F)c(F)cc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is KNHOOQITEMNFND-DIGBOYDZSA-N. The full InChI is InChI=1S/C118H114F4N4O4S6/c1-11-19-25-29-35-73-39-47-77(48-40-73)117(78-49-41-74(42-50-78)36-30-26-20-12-2)89-61-81(59-87-101(95(67-123)125-9)83-63-91(119)93(121)65-85(83)109(87)127)131-111(89)115-107(117)105-103(97-55-57-99(133-97)129-69-71(17-7)33-23-15-5)114-106(104(113(105)135-115)98-56-58-100(134-98)130-70-72(18-8)34-24-16-6)108-116(136-114)112-90(62-82(132-112)60-88-102(96(68-124)126-10)84-64-92(120)94(122)66-86(84)110(88)128)118(108,79-51-43-75(44-52-79)37-31-27-21-13-3)80-53-45-76(46-54-80)38-32-28-22-14-4/h39-66,71-72H,11-38,69-70H2,1-8H3/b87-59-,88-60-,101-95-,102-96+.

What are the key properties of (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1920.63 g/mol, XLogP of 35.53, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexoxy)thiophen-2-yl]-5,5,17,17-tetrakis(4-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154613000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).