3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde

C60H58O8 — CID 141450138

IUPAC3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C=O)c(O)c(C(C)(C)C)c3)c3ccc4c(-c5cc(C=O)c(O)c(C(C)(C)C)c5)cc(-c5cc(C=O)c(O)c(C(C)(C)C)c5)c5ccc2c3c54)cc(C=O)c1O
InChIInChI=1S/C60H58O8/c1-57(2,3)47-21-31(17-35(27-61)53(47)65)43-25-44(32-18-36(28-62)54(66)48(22-32)58(4,5)6)40-15-16-42-46(34-20-38(30-64)56(68)50(24-34)60(10,11)12)26-45(41-14-13-39(43)51(40)52(41)42)33-19-37(29-63)55(67)49(23-33)59(7,8)9/h13-30,65-68H,1-12H3
InChIKeyIZHBSOFMWMLNTO-UHFFFAOYSA-N
MW907.12 g/mol
LogP14.51
Rot. Bonds8

About 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde

3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde (PubChem CID 141450138) has the molecular formula C60H58O8 and a molecular weight of 907.12 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde
PubChem CID141450138
Molecular FormulaC60H58O8
Molecular Weight907.12 g/mol
Exact Mass906.41
IUPAC Name3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C=O)c(O)c(C(C)(C)C)c3)c3ccc4c(-c5cc(C=O)c(O)c(C(C)(C)C)c5)cc(-c5cc(C=O)c(O)c(C(C)(C)C)c5)c5ccc2c3c54)cc(C=O)c1O
InChIInChI=1S/C60H58O8/c1-57(2,3)47-21-31(17-35(27-61)53(47)65)43-25-44(32-18-36(28-62)54(66)48(22-32)58(4,5)6)40-15-16-42-46(34-20-38(30-64)56(68)50(24-34)60(10,11)12)26-45(41-14-13-39(43)51(40)52(41)42)33-19-37(29-63)55(67)49(23-33)59(7,8)9/h13-30,65-68H,1-12H3
InChIKeyIZHBSOFMWMLNTO-UHFFFAOYSA-N
XLogP14.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.12
LogP ≤ 514.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-2-hydroxy-5-phenylbenzaldehyde
CID 15531554
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966
3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
CID 11709122
4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
CID 171118062
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
CID 86587844
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde
CID 101472716
2-hydroxy-5-isoquinolin-4-yl-3-(trifluoromethyl)benzaldehyde
CID 59599792
2,5-ditert-butyl-4-hydroxy-3-methylbenzaldehyde
CID 175436346
3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxybenzaldehyde
CID 11050253
3-bromo-5-tert-butyl-2-hydroxy-4-methoxybenzaldehyde
CID 19861815
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde?
The IUPAC name of 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde (CID 141450138) is 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde?
The canonical SMILES for 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde is CC(C)(C)c1cc(-c2cc(-c3cc(C=O)c(O)c(C(C)(C)C)c3)c3ccc4c(-c5cc(C=O)c(O)c(C(C)(C)C)c5)cc(-c5cc(C=O)c(O)c(C(C)(C)C)c5)c5ccc2c3c54)cc(C=O)c1O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde?
The InChIKey is IZHBSOFMWMLNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58O8/c1-57(2,3)47-21-31(17-35(27-61)53(47)65)43-25-44(32-18-36(28-62)54(66)48(22-32)58(4,5)6)40-15-16-42-46(34-20-38(30-64)56(68)50(24-34)60(10,11)12)26-45(41-14-13-39(43)51(40)52(41)42)33-19-37(29-63)55(67)49(23-33)59(7,8)9/h13-30,65-68H,1-12H3.
What are the key properties of 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde?
3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde has a molecular weight of 907.12 g/mol, XLogP of 14.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde is sourced from PubChem (CID 141450138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).