2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol

C47H44IN3O3 — CID 163428961

IUPAC2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol
SMILESCC(CO)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(-c4cccnc4)cc(C(C)CO)c3)cc(-c3cc(-c4cccnc4)cc(I(C)CO)c3)c2)c1
InChIInChI=1S/C47H44IN3O3/c1-31(28-52)36-13-38(33-7-4-10-49-25-33)17-40(15-36)42-19-43(41-16-37(32(2)29-53)14-39(18-41)34-8-5-11-50-26-34)21-44(20-42)46-22-45(35-9-6-12-51-27-35)23-47(24-46)48(3)30-54/h4-27,31-32,52-54H,28-30H2,1-3H3
InChIKeyAOVNSYWVSJMAJY-UHFFFAOYSA-N
MW825.79 g/mol
LogP10.32
Rot. Bonds12

About 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol

2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol (PubChem CID 163428961) has the molecular formula C47H44IN3O3 and a molecular weight of 825.79 g/mol. Its IUPAC name is 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol.

Molecular Properties

Compound Name2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol
PubChem CID163428961
Molecular FormulaC47H44IN3O3
Molecular Weight825.79 g/mol
Exact Mass825.24
IUPAC Name2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol
SMILESCC(CO)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(-c4cccnc4)cc(C(C)CO)c3)cc(-c3cc(-c4cccnc4)cc(I(C)CO)c3)c2)c1
InChIInChI=1S/C47H44IN3O3/c1-31(28-52)36-13-38(33-7-4-10-49-25-33)17-40(15-36)42-19-43(41-16-37(32(2)29-53)14-39(18-41)34-8-5-11-50-26-34)21-44(20-42)46-22-45(35-9-6-12-51-27-35)23-47(24-46)48(3)30-54/h4-27,31-32,52-54H,28-30H2,1-3H3
InChIKeyAOVNSYWVSJMAJY-UHFFFAOYSA-N
XLogP10.32
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.79
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-[3,5-bis[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-2-methyl-3-[(E)-2-pyridin-3-ylprop-1-enyl]hexa-3,5-dien-1-ol
CID 118983471
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
2-amino-2-(3-pyridin-3-ylphenyl)ethanol
CID 22144982
(2S)-2-amino-2-(3-pyridin-3-ylphenyl)ethanol
CID 66514489
3-(3,5-diphenylphenyl)pyridine
CID 141411458
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
3-[3-methyl-5-(4-methylphenyl)phenyl]pyridine
CID 130388822
3-methyl-5-(5-pyridin-3-yl-3-pyridinyl)pyridine
CID 170233955
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[3-[3-(3-pyridin-4-ylphenyl)-5-[3-(3-pyridin-3-ylphenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 51358299
3-pyridin-3-ylbutan-1-ol
CID 23506282

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol?
The IUPAC name of 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol (CID 163428961) is 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol.
What is the SMILES notation for 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol?
The canonical SMILES for 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol is CC(CO)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(-c4cccnc4)cc(C(C)CO)c3)cc(-c3cc(-c4cccnc4)cc(I(C)CO)c3)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol?
The InChIKey is AOVNSYWVSJMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44IN3O3/c1-31(28-52)36-13-38(33-7-4-10-49-25-33)17-40(15-36)42-19-43(41-16-37(32(2)29-53)14-39(18-41)34-8-5-11-50-26-34)21-44(20-42)46-22-45(35-9-6-12-51-27-35)23-47(24-46)48(3)30-54/h4-27,31-32,52-54H,28-30H2,1-3H3.
What are the key properties of 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol?
2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol has a molecular weight of 825.79 g/mol, XLogP of 10.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[hydroxymethyl(methyl)-λ3-iodanyl]-5-pyridin-3-ylphenyl]-5-[3-(1-hydroxypropan-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]propan-1-ol is sourced from PubChem (CID 163428961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).