(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

C64H72O4S2 — CID 171734416

IUPAC(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
SMILESCC(C)c1cc(C(C)C)c(-c2c/c(=C3\C(=O)c4ccc(C(C)(C)C)cc4C3=O)s/c2=c2/s/c(=C3/C(=O)c4ccc(C(C)(C)C)cc4C3=O)cc2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C64H72O4S2/c1-31(2)37-23-43(33(5)6)53(44(24-37)34(7)8)49-29-51(55-57(65)41-21-19-39(63(13,14)15)27-47(41)59(55)67)69-61(49)62-50(54-45(35(9)10)25-38(32(3)4)26-46(54)36(11)12)30-52(70-62)56-58(66)42-22-20-40(64(16,17)18)28-48(42)60(56)68/h19-36H,1-18H3/b55-51-,56-52-,62-61+
InChIKeyIPFOEOFLTSPHON-XNYCALISSA-N
MW969.41 g/mol
LogP16.23
Rot. Bonds8

About (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

(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 (PubChem CID 171734416) has the molecular formula C64H72O4S2 and a molecular weight of 969.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171734416
Molecular FormulaC64H72O4S2
Molecular Weight969.41 g/mol
Exact Mass968.49
IUPAC Name(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
SMILESCC(C)c1cc(C(C)C)c(-c2c/c(=C3\C(=O)c4ccc(C(C)(C)C)cc4C3=O)s/c2=c2/s/c(=C3/C(=O)c4ccc(C(C)(C)C)cc4C3=O)cc2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C64H72O4S2/c1-31(2)37-23-43(33(5)6)53(44(24-37)34(7)8)49-29-51(55-57(65)41-21-19-39(63(13,14)15)27-47(41)59(55)67)69-61(49)62-50(54-45(35(9)10)25-38(32(3)4)26-46(54)36(11)12)30-52(70-62)56-58(66)42-22-20-40(64(16,17)18)28-48(42)60(56)68/h19-36H,1-18H3/b55-51-,56-52-,62-61+
InChIKeyIPFOEOFLTSPHON-XNYCALISSA-N
XLogP16.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.41
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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-[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
1,2,3,4-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 91568727
9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
CID 170526035
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87415617
(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
2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;carbanide;2,2-dimethylpropylidene(oxo)tungsten;hydrochloride
CID 159672909
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CID 171461612
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
(9S)-2-tert-butyl-9-methyl-7-propan-2-ylfluoren-9-ol
CID 130401999
2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 161236987

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(C(C)C)c(-c2c/c(=C3\C(=O)c4ccc(C(C)(C)C)cc4C3=O)s/c2=c2/s/c(=C3/C(=O)c4ccc(C(C)(C)C)cc4C3=O)cc2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of (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?
The InChIKey is IPFOEOFLTSPHON-XNYCALISSA-N. The full InChI is InChI=1S/C64H72O4S2/c1-31(2)37-23-43(33(5)6)53(44(24-37)34(7)8)49-29-51(55-57(65)41-21-19-39(63(13,14)15)27-47(41)59(55)67)69-61(49)62-50(54-45(35(9)10)25-38(32(3)4)26-46(54)36(11)12)30-52(70-62)56-58(66)42-22-20-40(64(16,17)18)28-48(42)60(56)68/h19-36H,1-18H3/b55-51-,56-52-,62-61+.
What are the key properties of (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?
(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 has a molecular weight of 969.41 g/mol, XLogP of 16.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171734416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).