bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate

C58H48N6O5 — CID 139037238

IUPACbis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
SMILESC(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.O.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C23H17N3.2C6H6O2.H2O/c2*1-2-8-18(9-3-1)12-13-19-16-22(20-10-4-6-14-24-20)26-23(17-19)21-11-5-7-15-25-21;2*7-5-2-1-3-6(8)4-5;/h2*1-17H;2*1-4,7-8H;1H2/b2*13-12+;;;
InChIKeySVLHLJQKUYSCAO-SFNWWBDBSA-N
MW909.06 g/mol
LogP12.12
Rot. Bonds8

About bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate

bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate (PubChem CID 139037238) has the molecular formula C58H48N6O5 and a molecular weight of 909.06 g/mol. Its IUPAC name is bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate.

Molecular Properties

Compound Namebis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
PubChem CID139037238
Molecular FormulaC58H48N6O5
Molecular Weight909.06 g/mol
Exact Mass908.37
IUPAC Namebis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
SMILESC(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.O.Oc1cccc(O)c1.Oc1cccc(O)c1
InChIInChI=1S/2C23H17N3.2C6H6O2.H2O/c2*1-2-8-18(9-3-1)12-13-19-16-22(20-10-4-6-14-24-20)26-23(17-19)21-11-5-7-15-25-21;2*7-5-2-1-3-6(8)4-5;/h2*1-17H;2*1-4,7-8H;1H2/b2*13-12+;;;
InChIKeySVLHLJQKUYSCAO-SFNWWBDBSA-N
XLogP12.12
TPSA189.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 512.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
Benzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
CID 85802383
4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91576029
4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-methylresorcinol
CID 102405121
2,6-Bis[bis(2-pyridylmethyl) aminoethyl]-4-methylphenol
CID 129693569
5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol
CID 134959311
2-[2-(4-Hydroxyphenyl)ethyl]-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
CID 136490211
2-{[Tris(2-pyridyl)methyl]iminomethyl}phenol
CID 136611669
4-Phenyl-6-(phenyl-2,6-diol)-2,2'-bipyridine
CID 136711024

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate?
The IUPAC name of bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate (CID 139037238) is bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate.
What is the SMILES notation for bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate?
The canonical SMILES for bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate is C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.O.Oc1cccc(O)c1.Oc1cccc(O)c1.
What is the InChIKey of bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate?
The InChIKey is SVLHLJQKUYSCAO-SFNWWBDBSA-N. The full InChI is InChI=1S/2C23H17N3.2C6H6O2.H2O/c2*1-2-8-18(9-3-1)12-13-19-16-22(20-10-4-6-14-24-20)26-23(17-19)21-11-5-7-15-25-21;2*7-5-2-1-3-6(8)4-5;/h2*1-17H;2*1-4,7-8H;1H2/b2*13-12+;;;.
What are the key properties of bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate?
bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate has a molecular weight of 909.06 g/mol, XLogP of 12.12, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate is sourced from PubChem (CID 139037238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).