[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone

C30H29NO — CID 59538564

IUPAC[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C30H29NO/c1-2-3-4-6-9-23-12-14-25(15-13-23)29-21-20-28(22-31-29)24-16-18-27(19-17-24)30(32)26-10-7-5-8-11-26/h5,7-8,10-22H,2-4,6,9H2,1H3
InChIKeyZNWVMYFWUFEMKU-UHFFFAOYSA-N
MW419.57 g/mol
LogP7.77
Rot. Bonds9

About [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone

[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone (PubChem CID 59538564) has the molecular formula C30H29NO and a molecular weight of 419.57 g/mol. Its IUPAC name is [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone
PubChem CID59538564
Molecular FormulaC30H29NO
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cn2)cc1
InChIInChI=1S/C30H29NO/c1-2-3-4-6-9-23-12-14-25(15-13-23)29-21-20-28(22-31-29)24-16-18-27(19-17-24)30(32)26-10-7-5-8-11-26/h5,7-8,10-22H,2-4,6,9H2,1H3
InChIKeyZNWVMYFWUFEMKU-UHFFFAOYSA-N
XLogP7.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-[6-(4-propylphenyl)-3-pyridinyl]phenyl]methanone
CID 59538560
2,5-bis(4-octylphenyl)pyridine
CID 139839621
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone (CID 59538564) is [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone is CCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4ccccc4)cc3)cn2)cc1.
What is the InChIKey of [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone?
The InChIKey is ZNWVMYFWUFEMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO/c1-2-3-4-6-9-23-12-14-25(15-13-23)29-21-20-28(22-31-29)24-16-18-27(19-17-24)30(32)26-10-7-5-8-11-26/h5,7-8,10-22H,2-4,6,9H2,1H3.
What are the key properties of [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone?
[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone has a molecular weight of 419.57 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone is sourced from PubChem (CID 59538564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).