6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde

C47H44N2O8S — CID 158276877

IUPAC6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cn1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C10H13NO.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-10(2,3)9-5-4-8(7-12)6-11-9;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-7H,1-3H3;2-6H,1H3;1-5H;2*1-4H
InChIKeyGJSDLMNQPDNACR-UHFFFAOYSA-N
MW796.94 g/mol
LogP10.84
Rot. Bonds8

About 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde

6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (PubChem CID 158276877) has the molecular formula C47H44N2O8S and a molecular weight of 796.94 g/mol. Its IUPAC name is 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.

Molecular Properties

Compound Name6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
PubChem CID158276877
Molecular FormulaC47H44N2O8S
Molecular Weight796.94 g/mol
Exact Mass796.28
IUPAC Name6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cn1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C10H13NO.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-10(2,3)9-5-4-8(7-12)6-11-9;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-7H,1-3H3;2-6H,1H3;1-5H;2*1-4H
InChIKeyGJSDLMNQPDNACR-UHFFFAOYSA-N
XLogP10.84
TPSA150.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 158191566
3-(2,2-Dimethylpropyl)furan;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene
CID 158528773
Benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene
CID 158754093
Tert-butylbenzene;2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylthiophene;2-propan-2-ylcyclopenta-1,3-diene
CID 159275561
Bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
CID 159737936
4-Tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;pyridine-4-carbaldehyde;thiophene-3-carbaldehyde
CID 160552449
2-Tert-butylfuran;2-tert-butyl-5-methylfuran;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene
CID 160783773
Cumene;2-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 161043689
4-Tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
CID 161441299
(2E,4E)-5-[2-[2-butoxy-3,5-di(propan-2-yl)phenyl]thiophen-3-yl]-3-methylpenta-2,4-dienoic acid;(2E,4E)-5-[2-[2-(2,3-difluoropropoxy)-3,5-bis(2-methylbutan-2-yl)phenyl]furan-3-yl]-3-methylpenta-2,4-dienoic acid;(2E,4E)-5-[2-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-pyridinyl]-3-methylpenta-2,4-dienoic acid;(2E,4E)-5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 161995215
4-Tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
CID 162258788
4-(1-cyclopenta-1,3-dien-1-yl-2,2-dimethylpropyl)oxane;tris(4-(1-cyclopenta-1,4-dien-1-yl-2,2-dimethylpropyl)oxane);2,2-dimethylhexan-3-ylbenzene;1-(2,2-dimethylhexan-3-yl)cyclopenta-1,3-diene;2-(2,2-dimethylhexan-3-yl)cyclopenta-1,3-diene;2-(2,2-dimethylhexan-3-yl)pyridine;2-[2,2-dimethyl-1-(oxan-4-yl)propyl]pyridine;4-[2,2-dimethyl-1-(oxan-4-yl)propyl]-2H-pyrrole;5-[2,2-dimethyl-1-(oxan-4-yl)propyl]-2H-pyrrole;5-[2,2-dimethyl-1-(oxan-4-yl)propyl]-3H-pyrrole;4-(2,2-dimethyl-1-phenylpropyl)oxane;4-(2,2-dimethyl-1-thiophen-2-ylpropyl)oxane;bis(4-[1-(furan-2-yl)-2,2-dimethylpropyl]oxane)
CID 164966724

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The IUPAC name of 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (CID 158276877) is 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.
What is the SMILES notation for 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The canonical SMILES for 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is CC(C)(C)c1ccc(C=O)cn1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1.
What is the InChIKey of 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The InChIKey is GJSDLMNQPDNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C10H13NO.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-10(2,3)9-5-4-8(7-12)6-11-9;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-7H,1-3H3;2-6H,1H3;1-5H;2*1-4H.
What are the key properties of 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde has a molecular weight of 796.94 g/mol, XLogP of 10.84, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is sourced from PubChem (CID 158276877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).