4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)

C58H44I2N6O4 — CID 139037236

IUPAC4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)
SMILESOc1cc(O)cc(I)c1.Oc1cc(O)cc(I)c1.c1ccc([C@@H]2[C@H](c3ccccc3)[C@@H](c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[C@H]2c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C46H34N6.2C6H5IO2/c1-3-15-31(16-4-1)43-44(32-17-5-2-6-18-32)46(34-29-41(37-21-9-13-25-49-37)52-42(30-34)38-22-10-14-26-50-38)45(43)33-27-39(35-19-7-11-23-47-35)51-40(28-33)36-20-8-12-24-48-36;2*7-4-1-5(8)3-6(9)2-4/h1-30,43-46H;2*1-3,8-9H/t43-,44+,45+,46-;;
InChIKeyNVNSHGPXZKMAPW-MDFJFXEZSA-N
MW1142.84 g/mol
LogP13.58
Rot. Bonds8

About 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)

4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) (PubChem CID 139037236) has the molecular formula C58H44I2N6O4 and a molecular weight of 1142.84 g/mol. Its IUPAC name is 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol).

Molecular Properties

Compound Name4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)
PubChem CID139037236
Molecular FormulaC58H44I2N6O4
Molecular Weight1142.84 g/mol
Exact Mass1142.15
IUPAC Name4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)
SMILESOc1cc(O)cc(I)c1.Oc1cc(O)cc(I)c1.c1ccc([C@@H]2[C@H](c3ccccc3)[C@@H](c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[C@H]2c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
InChIInChI=1S/C46H34N6.2C6H5IO2/c1-3-15-31(16-4-1)43-44(32-17-5-2-6-18-32)46(34-29-41(37-21-9-13-25-49-37)52-42(30-34)38-22-10-14-26-50-38)45(43)33-27-39(35-19-7-11-23-47-35)51-40(28-33)36-20-8-12-24-48-36;2*7-4-1-5(8)3-6(9)2-4/h1-30,43-46H;2*1-3,8-9H/t43-,44+,45+,46-;;
InChIKeyNVNSHGPXZKMAPW-MDFJFXEZSA-N
XLogP13.58
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.84
LogP ≤ 513.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-(4-hydroxyphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]phenol
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2,4-diphenyl-6-pyridin-2-ylpyrimidine
CID 126746872
N-(2,6-dipyridin-2-yl-4-pyridinyl)-N-phenyl-2,6-dipyridin-2-ylpyridin-4-amine
CID 102395137
4-(3,5-dipyridin-2-ylphenyl)-2-phenyl-6-pyridin-2-ylpyridine
CID 23528039
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
2-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)benzene-1,3-diol
CID 136711024
2,4,6-tripyridin-2-ylpyrimidine
CID 70005539
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
4-chloro-2,6-dipyridin-2-ylpyridine;platinum
CID 87267165
4-[6-[6-(2,6-dipyridin-2-yl-4-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2,6-dipyridin-2-ylpyridine
CID 171935887

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)?
The IUPAC name of 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) (CID 139037236) is 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol).
What is the SMILES notation for 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)?
The canonical SMILES for 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) is Oc1cc(O)cc(I)c1.Oc1cc(O)cc(I)c1.c1ccc([C@@H]2[C@H](c3ccccc3)[C@@H](c3cc(-c4ccccn4)nc(-c4ccccn4)c3)[C@H]2c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.
What is the InChIKey of 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)?
The InChIKey is NVNSHGPXZKMAPW-MDFJFXEZSA-N. The full InChI is InChI=1S/C46H34N6.2C6H5IO2/c1-3-15-31(16-4-1)43-44(32-17-5-2-6-18-32)46(34-29-41(37-21-9-13-25-49-37)52-42(30-34)38-22-10-14-26-50-38)45(43)33-27-39(35-19-7-11-23-47-35)51-40(28-33)36-20-8-12-24-48-36;2*7-4-1-5(8)3-6(9)2-4/h1-30,43-46H;2*1-3,8-9H/t43-,44+,45+,46-;;.
What are the key properties of 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)?
4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) has a molecular weight of 1142.84 g/mol, XLogP of 13.58, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol) is sourced from PubChem (CID 139037236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).