(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C64H60N4O2S2 — CID 171734365

IUPAC(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=c2/cc(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)/c(=c3\s/c(=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc3Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)s2)\C(=O)c2ccccc2\1
InChIInChI=1S/C64H60N4O2S2/c1-33(2)39-23-47(35(5)6)51(48(24-39)36(7)8)27-41-29-55(59-57(53(31-65)67-13)43-19-15-17-21-45(43)61(59)69)71-63(41)64-42(28-52-49(37(9)10)25-40(34(3)4)26-50(52)38(11)12)30-56(72-64)60-58(54(32-66)68-14)44-20-16-18-22-46(44)62(60)70/h15-26,29-30,33-38H,27-28H2,1-12H3/b57-53-,58-54+,59-55-,60-56-,64-63+
InChIKeyNAKFLLTWBYKULD-CRJOOCMESA-N
MW981.34 g/mol
LogP15.42
Rot. Bonds10

About (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 171734365) has the molecular formula C64H60N4O2S2 and a molecular weight of 981.34 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID171734365
Molecular FormulaC64H60N4O2S2
Molecular Weight981.34 g/mol
Exact Mass980.42
IUPAC Name(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=c2/cc(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)/c(=c3\s/c(=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc3Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)s2)\C(=O)c2ccccc2\1
InChIInChI=1S/C64H60N4O2S2/c1-33(2)39-23-47(35(5)6)51(48(24-39)36(7)8)27-41-29-55(59-57(53(31-65)67-13)43-19-15-17-21-45(43)61(59)69)71-63(41)64-42(28-52-49(37(9)10)25-40(34(3)4)26-50(52)38(11)12)30-56(72-64)60-58(54(32-66)68-14)44-20-16-18-22-46(44)62(60)70/h15-26,29-30,33-38H,27-28H2,1-12H3/b57-53-,58-54+,59-55-,60-56-,64-63+
InChIKeyNAKFLLTWBYKULD-CRJOOCMESA-N
XLogP15.42
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.34
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

2-[(5E)-5-[5-(1,3-dioxoinden-2-ylidene)-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]indene-1,3-dione
CID 171734436
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-[(4E)-4-[4-(1,3-dioxoinden-2-ylidene)-2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-3-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734391
(2Z)-5-tert-butyl-2-[(5E)-5-[(5Z)-5-(5-tert-butyl-1,3-dioxoinden-2-ylidene)-3-[2,4,6-tri(propan-2-yl)phenyl]thiophen-2-ylidene]-4-[2,4,6-tri(propan-2-yl)phenyl]thiophen-2-ylidene]indene-1,3-dione
CID 171734416
(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one
CID 159353339
(2E)-2-isocyano-2-[2-[10-[[1-(1-isocyanoethylidene)-3-oxoinden-2-ylidene]amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]acetonitrile
CID 164986133
(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-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]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164758867
CID 164955131
CID 164955131
2-[2-[[14-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
CID 165104323
(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164975882
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 171734365) is (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=c2/cc(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)/c(=c3\s/c(=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc3Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)s2)\C(=O)c2ccccc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NAKFLLTWBYKULD-CRJOOCMESA-N. The full InChI is InChI=1S/C64H60N4O2S2/c1-33(2)39-23-47(35(5)6)51(48(24-39)36(7)8)27-41-29-55(59-57(53(31-65)67-13)43-19-15-17-21-45(43)61(59)69)71-63(41)64-42(28-52-49(37(9)10)25-40(34(3)4)26-50(52)38(11)12)30-56(72-64)60-58(54(32-66)68-14)44-20-16-18-22-46(44)62(60)70/h15-26,29-30,33-38H,27-28H2,1-12H3/b57-53-,58-54+,59-55-,60-56-,64-63+.
What are the key properties of (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 981.34 g/mol, XLogP of 15.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[(5E)-5-[(5Z)-5-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]-3-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]thiophen-2-ylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 171734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).