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

C58H60O4S2 — CID 171734436

IUPAC2-[(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
SMILESCC(C)c1cc(C(C)C)c(Cc2cc(=C3C(=O)c4ccccc4C3=O)s/c2=c2/sc(=C3C(=O)c4ccccc4C3=O)cc2Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C58H60O4S2/c1-29(2)35-21-43(31(5)6)47(44(22-35)32(7)8)25-37-27-49(51-53(59)39-17-13-14-18-40(39)54(51)60)63-57(37)58-38(26-48-45(33(9)10)23-36(30(3)4)24-46(48)34(11)12)28-50(64-58)52-55(61)41-19-15-16-20-42(41)56(52)62/h13-24,27-34H,25-26H2,1-12H3/b58-57+
InChIKeyVFPXMKMPZDWEOK-UPRQXYPZSA-N
MW885.25 g/mol
LogP13.48
Rot. Bonds10

About 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

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 (PubChem CID 171734436) has the molecular formula C58H60O4S2 and a molecular weight of 885.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171734436
Molecular FormulaC58H60O4S2
Molecular Weight885.25 g/mol
Exact Mass884.39
IUPAC Name2-[(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
SMILESCC(C)c1cc(C(C)C)c(Cc2cc(=C3C(=O)c4ccccc4C3=O)s/c2=c2/sc(=C3C(=O)c4ccccc4C3=O)cc2Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C58H60O4S2/c1-29(2)35-21-43(31(5)6)47(44(22-35)32(7)8)25-37-27-49(51-53(59)39-17-13-14-18-40(39)54(51)60)63-57(37)58-38(26-48-45(33(9)10)23-36(30(3)4)24-46(48)34(11)12)28-50(64-58)52-55(61)41-19-15-16-20-42(41)56(52)62/h13-24,27-34H,25-26H2,1-12H3/b58-57+
InChIKeyVFPXMKMPZDWEOK-UPRQXYPZSA-N
XLogP13.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.25
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione
CID 10439670
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-[(4E)-4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734502
2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
CID 70023124
2-[4-[(4E)-4-[4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734456
2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one
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CID 90900805
triphenyl-[[2,4,6-tri(propan-2-yl)phenyl]methyl]phosphanium
CID 86735896
N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 22636077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)C)c(Cc2cc(=C3C(=O)c4ccccc4C3=O)s/c2=c2/sc(=C3C(=O)c4ccccc4C3=O)cc2Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is VFPXMKMPZDWEOK-UPRQXYPZSA-N. The full InChI is InChI=1S/C58H60O4S2/c1-29(2)35-21-43(31(5)6)47(44(22-35)32(7)8)25-37-27-49(51-53(59)39-17-13-14-18-40(39)54(51)60)63-57(37)58-38(26-48-45(33(9)10)23-36(30(3)4)24-46(48)34(11)12)28-50(64-58)52-55(61)41-19-15-16-20-42(41)56(52)62/h13-24,27-34H,25-26H2,1-12H3/b58-57+.
What are the key properties of 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?
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 has a molecular weight of 885.25 g/mol, XLogP of 13.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171734436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).