2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C116H138Cl4N4O6S5 — CID 170225727

IUPAC2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2cc3c(s2)-c2sc(-c4sc(-c5cc6c(s5)-c5sc(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)c5c4C(=O)c4cc(CCCCCC)c(CCCCCC)cc4C5=O)cc2C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O3)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C116H138Cl4N4O6S5/c1-9-15-21-27-31-35-39-43-47-53-59-115(60-54-48-44-40-36-32-28-22-16-10-2)90-73-98(133-108(90)110-96(129-115)67-80(131-110)65-88-100(79(75-121)76-122)82-69-92(117)94(119)71-86(82)104(88)125)112-102-103(107(128)85-64-78(58-52-26-20-14-6)77(57-51-25-19-13-5)63-84(85)106(102)127)113(135-112)99-74-91-109(134-99)111-97(68-81(132-111)66-89-101(114(123-7)124-8)83-70-93(118)95(120)72-87(83)105(89)126)130-116(91,61-55-49-45-41-37-33-29-23-17-11-3)62-56-50-46-42-38-34-30-24-18-12-4/h63-74H,9-62H2,1-6H3/b88-65-,89-66-
InChIKeyHCFPOUQNBKALFE-AKUZJTGCSA-N
MW1986.55 g/mol
LogP39.58
Rot. Bonds58

About 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170225727) has the molecular formula C116H138Cl4N4O6S5 and a molecular weight of 1986.55 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID170225727
Molecular FormulaC116H138Cl4N4O6S5
Molecular Weight1986.55 g/mol
Exact Mass1982.80
IUPAC Name2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1/C(=C/c2cc3c(s2)-c2sc(-c4sc(-c5cc6c(s5)-c5sc(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)c5c4C(=O)c4cc(CCCCCC)c(CCCCCC)cc4C5=O)cc2C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O3)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C116H138Cl4N4O6S5/c1-9-15-21-27-31-35-39-43-47-53-59-115(60-54-48-44-40-36-32-28-22-16-10-2)90-73-98(133-108(90)110-96(129-115)67-80(131-110)65-88-100(79(75-121)76-122)82-69-92(117)94(119)71-86(82)104(88)125)112-102-103(107(128)85-64-78(58-52-26-20-14-6)77(57-51-25-19-13-5)63-84(85)106(102)127)113(135-112)99-74-91-109(134-99)111-97(68-81(132-111)66-89-101(114(123-7)124-8)83-70-93(118)95(120)72-87(83)105(89)126)130-116(91,61-55-49-45-41-37-33-29-23-17-11-3)62-56-50-46-42-38-34-30-24-18-12-4/h63-74H,9-62H2,1-6H3/b88-65-,89-66-
InChIKeyHCFPOUQNBKALFE-AKUZJTGCSA-N
XLogP39.58
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds58
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.55
LogP ≤ 539.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 170225727) is 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2cc3c(s2)-c2sc(-c4sc(-c5cc6c(s5)-c5sc(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)c5c4C(=O)c4cc(CCCCCC)c(CCCCCC)cc4C5=O)cc2C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O3)C(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is HCFPOUQNBKALFE-AKUZJTGCSA-N. The full InChI is InChI=1S/C116H138Cl4N4O6S5/c1-9-15-21-27-31-35-39-43-47-53-59-115(60-54-48-44-40-36-32-28-22-16-10-2)90-73-98(133-108(90)110-96(129-115)67-80(131-110)65-88-100(79(75-121)76-122)82-69-92(117)94(119)71-86(82)104(88)125)112-102-103(107(128)85-64-78(58-52-26-20-14-6)77(57-51-25-19-13-5)63-84(85)106(102)127)113(135-112)99-74-91-109(134-99)111-97(68-81(132-111)66-89-101(114(123-7)124-8)83-70-93(118)95(120)72-87(83)105(89)126)130-116(91,61-55-49-45-41-37-33-29-23-17-11-3)62-56-50-46-42-38-34-30-24-18-12-4/h63-74H,9-62H2,1-6H3/b88-65-,89-66-.
What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1986.55 g/mol, XLogP of 39.58, 58 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-5,6-dichloro-2-[[11-[3-[4-[(Z)-[5,6-dichloro-1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-dihexyl-4,9-dioxobenzo[f][2]benzothiol-1-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170225727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).