2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol

C96H118O4S2 — CID 153493727

IUPAC2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol
SMILESCC(C)c1cc(C(C)C)c(-c2cc(-c3scc(-c4ccccc4OCCCCOc4ccccc4-c4csc(-c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c5)c4O)c3O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1
InChIInChI=1S/C96H118O4S2/c1-53(2)65-43-77(57(9)10)89(78(44-65)58(11)12)69-37-70(90-79(59(13)14)45-66(54(3)4)46-80(90)60(15)16)40-73(39-69)95-93(97)85(51-101-95)75-31-25-27-33-87(75)99-35-29-30-36-100-88-34-28-26-32-76(88)86-52-102-96(94(86)98)74-41-71(91-81(61(17)18)47-67(55(5)6)48-82(91)62(19)20)38-72(42-74)92-83(63(21)22)49-68(56(7)8)50-84(92)64(23)24/h25-28,31-34,37-64,97-98H,29-30,35-36H2,1-24H3
InChIKeyXIFALDCFEOPCCT-UHFFFAOYSA-N
MW1400.13 g/mol
LogP30.28
Rot. Bonds27

About 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol

2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol (PubChem CID 153493727) has the molecular formula C96H118O4S2 and a molecular weight of 1400.13 g/mol. Its IUPAC name is 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol.

Molecular Properties

Compound Name2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol
PubChem CID153493727
Molecular FormulaC96H118O4S2
Molecular Weight1400.13 g/mol
Exact Mass1398.85
IUPAC Name2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol
SMILESCC(C)c1cc(C(C)C)c(-c2cc(-c3scc(-c4ccccc4OCCCCOc4ccccc4-c4csc(-c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c5)c4O)c3O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1
InChIInChI=1S/C96H118O4S2/c1-53(2)65-43-77(57(9)10)89(78(44-65)58(11)12)69-37-70(90-79(59(13)14)45-66(54(3)4)46-80(90)60(15)16)40-73(39-69)95-93(97)85(51-101-95)75-31-25-27-33-87(75)99-35-29-30-36-100-88-34-28-26-32-76(88)86-52-102-96(94(86)98)74-41-71(91-81(61(17)18)47-67(55(5)6)48-82(91)62(19)20)38-72(42-74)92-83(63(21)22)49-68(56(7)8)50-84(92)64(23)24/h25-28,31-34,37-64,97-98H,29-30,35-36H2,1-24H3
InChIKeyXIFALDCFEOPCCT-UHFFFAOYSA-N
XLogP30.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.13
LogP ≤ 530.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol with MolForge

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Related Compounds

2-carbazol-9-yl-4-[2-[4-[2-(5-carbazol-9-yl-4-hydroxythiophen-3-yl)phenoxy]butoxy]phenyl]thiophen-3-ol;2-(2,6-ditert-butylanthracen-9-yl)-4-[2-[4-[2-[5-(2,6-ditert-butylanthracen-9-yl)-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-(3,5-ditert-butylphenyl)-4-[2-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;4-(3,5-ditert-butylphenyl)-2-[2-[4-[2-[4-(3,5-ditert-butylphenyl)-3-hydroxythiophen-2-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-[2-[4-[2-[3-hydroxy-4-(2,4,6-trimethylphenyl)thiophen-2-yl]phenoxy]butoxy]phenyl]-4-(2,4,6-trimethylphenyl)thiophen-3-ol;2-[2-[4-[2-[3-hydroxy-4-[2,4,6-tri(propan-2-yl)phenyl]thiophen-2-yl]phenoxy]butoxy]phenyl]-4-[2,4,6-tri(propan-2-yl)phenyl]thiophen-3-ol
CID 162155207
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CID 153466776
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 173006325
2-[2-(3-methylbutoxy)phenyl]phenol
CID 58560440
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CID 166451717
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
1-octoxy-2-propan-2-ylbenzene
CID 64765685
2-[3-[2-hydroxy-5-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-(3-methoxypropoxy)-5-methylphenyl]-4-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenol
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4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
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CID 153466682

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol?
The IUPAC name of 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol (CID 153493727) is 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol.
What is the SMILES notation for 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol?
The canonical SMILES for 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol is CC(C)c1cc(C(C)C)c(-c2cc(-c3scc(-c4ccccc4OCCCCOc4ccccc4-c4csc(-c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c5)c4O)c3O)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1.
What is the InChIKey of 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol?
The InChIKey is XIFALDCFEOPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H118O4S2/c1-53(2)65-43-77(57(9)10)89(78(44-65)58(11)12)69-37-70(90-79(59(13)14)45-66(54(3)4)46-80(90)60(15)16)40-73(39-69)95-93(97)85(51-101-95)75-31-25-27-33-87(75)99-35-29-30-36-100-88-34-28-26-32-76(88)86-52-102-96(94(86)98)74-41-71(91-81(61(17)18)47-67(55(5)6)48-82(91)62(19)20)38-72(42-74)92-83(63(21)22)49-68(56(7)8)50-84(92)64(23)24/h25-28,31-34,37-64,97-98H,29-30,35-36H2,1-24H3.
What are the key properties of 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol?
2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol has a molecular weight of 1400.13 g/mol, XLogP of 30.28, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-[2-[4-[2-[5-[3,5-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol is sourced from PubChem (CID 153493727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).