(2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C114H126Cl4N4O2S2 — CID 155640589

About (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155640589) has the molecular formula C114H126Cl4N4O2S2 and a molecular weight of 1790.23 g/mol. Its IUPAC name is (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 155640589
• Molecular Formula: C114H126Cl4N4O2S2
• Molecular Weight: 1790.23 g/mol
• Exact Mass: 1786.81
• IUPAC Name: (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc4c(cc2-3)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2sc(/C=C3\C(=O)c5cc(Cl)c(Cl)cc5\C3=C(\C#N)[N+]#[C-])cc2-4)\C(=O)c2cc(Cl)c(Cl)cc2\1
• InChI: InChI=1S/C114H126Cl4N4O2S2/c1-11-19-27-35-43-75-51-76(44-36-28-20-12-2)56-83(55-75)113(84-57-77(45-37-29-21-13-3)52-78(58-84)46-38-30-22-14-4)99-67-90-96-64-88(66-98-108(106(74-120)122-10)92-70-102(116)104(118)72-94(92)110(98)124)126-112(96)114(85-59-79(47-39-31-23-15-5)53-80(60-85)48-40-32-24-16-6,86-61-81(49-41-33-25-17-7)54-82(62-86)50-42-34-26-18-8)100(90)68-89(99)95-63-87(125-111(95)113)65-97-107(105(73-119)121-9)91-69-101(115)103(117)71-93(91)109(97)123/h51-72H,11-50H2,1-8H3/b97-65-,98-66-,107-105-,108-106+
• InChIKey: JRFOTURJPXDULJ-NBYBUFMFSA-N
• XLogP: 35.00
• TPSA: 90.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1790.23
LogP ≤ 5	35.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155640589) is (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc4c(cc2-3)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2sc(/C=C3\C(=O)c5cc(Cl)c(Cl)cc5\C3=C(\C#N)[N+]#[C-])cc2-4)\C(=O)c2cc(Cl)c(Cl)cc2\1.

What is the InChIKey of (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is JRFOTURJPXDULJ-NBYBUFMFSA-N. The full InChI is InChI=1S/C114H126Cl4N4O2S2/c1-11-19-27-35-43-75-51-76(44-36-28-20-12-2)56-83(55-75)113(84-57-77(45-37-29-21-13-3)52-78(58-84)46-38-30-22-14-4)99-67-90-96-64-88(66-98-108(106(74-120)122-10)92-70-102(116)104(118)72-94(92)110(98)124)126-112(96)114(85-59-79(47-39-31-23-15-5)53-80(60-85)48-40-32-24-16-6,86-61-81(49-41-33-25-17-7)54-82(62-86)50-42-34-26-18-8)100(90)68-89(99)95-63-87(125-111(95)113)65-97-107(105(73-119)121-9)91-69-101(115)103(117)71-93(91)109(97)123/h51-72H,11-50H2,1-8H3/b97-65-,98-66-,107-105-,108-106+.

What are the key properties of (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1790.23 g/mol, XLogP of 35.00, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-5,6-dichloro-2-[[15-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis(3,5-dihexylphenyl)-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155640589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).