(2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C113H150F2N8O2S5 — CID 169283376

About (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 169283376) has the molecular formula C113H150F2N8O2S5 and a molecular weight of 1850.83 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 169283376
• Molecular Formula: C113H150F2N8O2S5
• Molecular Weight: 1850.83 g/mol
• Exact Mass: 1849.05
• IUPAC Name: (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10ccccc%10\C9=C(/C#N)[N+]#[C-])sc8c7n(CC(CCCCCCCCCC)CCCCCCCCCCC)c6c5n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C113H150F2N8O2S5/c1-10-16-22-28-34-40-44-48-54-60-68-81(66-58-52-46-39-33-27-21-15-6)79-123-102-98(110-104(123)112-108(129-110)85(72-62-56-50-43-37-31-25-19-13-4)94(127-112)76-89-96(113(118-8)119-9)86-73-90(114)91(115)74-87(86)106(89)125)100-99(120-130-121-100)97-101(102)122(78-80(65-57-51-45-38-32-26-20-14-5)67-59-53-47-41-35-29-23-17-11-2)103-109(97)128-107-84(71-61-55-49-42-36-30-24-18-12-3)93(126-111(103)107)75-88-95(92(77-116)117-7)82-69-63-64-70-83(82)105(88)124/h63-64,69-70,73-76,80-81H,10-62,65-68,71-72,78-79H2,1-6H3/b88-75-,89-76-,95-92-
• InChIKey: DRSKMPPODKGKNV-TZYLDIIUSA-N
• XLogP: 38.63
• TPSA: 106.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 65
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.83
LogP ≤ 5	38.63
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-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 169283376) is (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10ccccc%10\C9=C(/C#N)[N+]#[C-])sc8c7n(CC(CCCCCCCCCC)CCCCCCCCCCC)c6c5n(CC(CCCCCCCCCC)CCCCCCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is DRSKMPPODKGKNV-TZYLDIIUSA-N. The full InChI is InChI=1S/C113H150F2N8O2S5/c1-10-16-22-28-34-40-44-48-54-60-68-81(66-58-52-46-39-33-27-21-15-6)79-123-102-98(110-104(123)112-108(129-110)85(72-62-56-50-43-37-31-25-19-13-4)94(127-112)76-89-96(113(118-8)119-9)86-73-90(114)91(115)74-87(86)106(89)125)100-99(120-130-121-100)97-101(102)122(78-80(65-57-51-45-38-32-26-20-14-5)67-59-53-47-41-35-29-23-17-11-2)103-109(97)128-107-84(71-61-55-49-42-36-30-24-18-12-3)93(126-111(103)107)75-88-95(92(77-116)117-7)82-69-63-64-70-83(82)105(88)124/h63-64,69-70,73-76,80-81H,10-62,65-68,71-72,78-79H2,1-6H3/b88-75-,89-76-,95-92-.

What are the key properties of (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1850.83 g/mol, XLogP of 38.63, 65 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[27-(2-decyltetradecyl)-3-(2-decyltridecyl)-23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 169283376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).