3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde

C29H28O2 — CID 86592393

IUPAC3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
SMILESO=Cc1cc(-c2ccccc2)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C29H28O2/c30-18-22-11-25(23-4-2-1-3-5-23)13-26(12-22)24-6-7-28(31)27(14-24)29-15-19-8-20(16-29)10-21(9-19)17-29/h1-7,11-14,18-21,31H,8-10,15-17H2
InChIKeyCMWQHNBQUYIWBI-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.01
Rot. Bonds4

About 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde

3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde (PubChem CID 86592393) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
PubChem CID86592393
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
SMILESO=Cc1cc(-c2ccccc2)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C29H28O2/c30-18-22-11-25(23-4-2-1-3-5-23)13-26(12-22)24-6-7-28(31)27(14-24)29-15-19-8-20(16-29)10-21(9-19)17-29/h1-7,11-14,18-21,31H,8-10,15-17H2
InChIKeyCMWQHNBQUYIWBI-UHFFFAOYSA-N
XLogP7.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
CID 86592388
1-[2-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]pyrrole-2-carbaldehyde
CID 91480615
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
2-(1-adamantyl)-4-bromophenol
CID 4670494
(E)-3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-pyridinyl]pent-2-enoic acid
CID 87310629
3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]pyrazin-2-yl]prop-2-enoic acid
CID 137154008
7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
CID 87384020
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid
CID 90992210
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde?
The IUPAC name of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde (CID 86592393) is 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde.
What is the SMILES notation for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde?
The canonical SMILES for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde is O=Cc1cc(-c2ccccc2)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde?
The InChIKey is CMWQHNBQUYIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c30-18-22-11-25(23-4-2-1-3-5-23)13-26(12-22)24-6-7-28(31)27(14-24)29-15-19-8-20(16-29)10-21(9-19)17-29/h1-7,11-14,18-21,31H,8-10,15-17H2.
What are the key properties of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde?
3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde has a molecular weight of 408.54 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde is sourced from PubChem (CID 86592393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).