2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C106H146N4O2S2 — CID 138986899

IUPAC2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C106H146N4O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-105(70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2)95-77-92-96(78-91(95)103-97(105)75-85(113-103)73-93-99(83(79-107)80-108)87-65-57-59-67-89(87)101(93)111)106(71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3,72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)98-76-86(114-104(92)98)74-94-100(84(81-109)82-110)88-66-58-60-68-90(88)102(94)112/h57-60,65-68,73-78H,5-56,61-64,69-72H2,1-4H3/b93-73-,94-74-
InChIKeyGIXIQPPQQTYDMB-PPLFQBJCSA-N
MW1572.49 g/mol
LogP33.99
Rot. Bonds62

About 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 138986899) has the molecular formula C106H146N4O2S2 and a molecular weight of 1572.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID138986899
Molecular FormulaC106H146N4O2S2
Molecular Weight1572.49 g/mol
Exact Mass1571.09
IUPAC Name2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3
InChIInChI=1S/C106H146N4O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-105(70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2)95-77-92-96(78-91(95)103-97(105)75-85(113-103)73-93-99(83(79-107)80-108)87-65-57-59-67-89(87)101(93)111)106(71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3,72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)98-76-86(114-104(92)98)74-94-100(84(81-109)82-110)88-66-58-60-68-90(88)102(94)112/h57-60,65-68,73-78H,5-56,61-64,69-72H2,1-4H3/b93-73-,94-74-
InChIKeyGIXIQPPQQTYDMB-PPLFQBJCSA-N
XLogP33.99
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds62
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001572.49
LogP ≤ 533.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 138986899) is 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(/C=C2\C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3.
What is the InChIKey of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is GIXIQPPQQTYDMB-PPLFQBJCSA-N. The full InChI is InChI=1S/C106H146N4O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-61-69-105(70-62-54-50-46-42-38-34-30-26-22-18-14-10-6-2)95-77-92-96(78-91(95)103-97(105)75-85(113-103)73-93-99(83(79-107)80-108)87-65-57-59-67-89(87)101(93)111)106(71-63-55-51-47-43-39-35-31-27-23-19-15-11-7-3,72-64-56-52-48-44-40-36-32-28-24-20-16-12-8-4)98-76-86(114-104(92)98)74-94-100(84(81-109)82-110)88-66-58-60-68-90(88)102(94)112/h57-60,65-68,73-78H,5-56,61-64,69-72H2,1-4H3/b93-73-,94-74-.
What are the key properties of 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1572.49 g/mol, XLogP of 33.99, 62 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138986899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).