(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C110H104F4N6O2S4 — CID 174133857

About (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 174133857) has the molecular formula C110H104F4N6O2S4 and a molecular weight of 1746.34 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 174133857
• Molecular Formula: C110H104F4N6O2S4
• Molecular Weight: 1746.34 g/mol
• Exact Mass: 1744.70
• IUPAC Name: (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)c2sc4c(c2n3CCCCCC)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3c4sc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])cc4n(CCCCCC)c23)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C110H104F4N6O2S4/c1-9-15-21-27-33-67-37-45-71(46-38-67)109(72-47-39-68(40-48-72)34-28-22-16-10-2)85-59-82-86(60-81(85)103-97(109)99-107(125-103)105-93(119(99)53-31-25-19-13-5)57-75(123-105)55-83-95(91(65-115)117-7)77-61-87(111)89(113)63-79(77)101(83)121)110(73-49-41-69(42-50-73)35-29-23-17-11-3,74-51-43-70(44-52-74)36-30-24-18-12-4)98-100-108(126-104(82)98)106-94(120(100)54-32-26-20-14-6)58-76(124-106)56-84-96(92(66-116)118-8)78-62-88(112)90(114)64-80(78)102(84)122/h37-52,55-64H,9-36,53-54H2,1-6H3/b83-55-,84-56-,95-91+,96-92?
• InChIKey: YVBFAZBHOBOIJR-ZXEJLHCESA-N
• XLogP: 31.95
• TPSA: 100.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1746.34
LogP ≤ 5	31.95
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 (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 174133857) is (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)c2sc4c(c2n3CCCCCC)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc3c(cc2-4)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-3sc3c4sc(/C=C5\C(=O)c6cc(F)c(F)cc6\C5=C(\C#N)[N+]#[C-])cc4n(CCCCCC)c23)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is YVBFAZBHOBOIJR-ZXEJLHCESA-N. The full InChI is InChI=1S/C110H104F4N6O2S4/c1-9-15-21-27-33-67-37-45-71(46-38-67)109(72-47-39-68(40-48-72)34-28-22-16-10-2)85-59-82-86(60-81(85)103-97(109)99-107(125-103)105-93(119(99)53-31-25-19-13-5)57-75(123-105)55-83-95(91(65-115)117-7)77-61-87(111)89(113)63-79(77)101(83)121)110(73-49-41-69(42-50-73)35-29-23-17-11-3,74-51-43-70(44-52-74)36-30-24-18-12-4)98-100-108(126-104(82)98)106-94(120(100)54-32-26-20-14-6)58-76(124-106)56-84-96(92(66-116)118-8)78-62-88(112)90(114)64-80(78)102(84)122/h37-52,55-64H,9-36,53-54H2,1-6H3/b83-55-,84-56-,95-91+,96-92?.

What are the key properties of (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1746.34 g/mol, XLogP of 31.95, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 174133857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).