bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine

C36H32N4O4 — CID 139120422

IUPACbis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
SMILESOc1cccc(O)c1.Oc1cccc(O)c1.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.2C6H6O2/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*7-5-2-1-3-6(8)4-5/h1-16,21-24H;2*1-4,7-8H/t21-,22+,23-,24+;;
InChIKeyKUILRWHPGPIDCU-FAGQYKBUSA-N
MW584.68 g/mol
LogP6.91
Rot. Bonds4

About bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine

bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine (PubChem CID 139120422) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine.

Molecular Properties

Compound Namebis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
PubChem CID139120422
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Namebis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine
SMILESOc1cccc(O)c1.Oc1cccc(O)c1.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1
InChIInChI=1S/C24H20N4.2C6H6O2/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*7-5-2-1-3-6(8)4-5/h1-16,21-24H;2*1-4,7-8H/t21-,22+,23-,24+;;
InChIKeyKUILRWHPGPIDCU-FAGQYKBUSA-N
XLogP6.91
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The IUPAC name of bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine (CID 139120422) is bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine.
What is the SMILES notation for bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The canonical SMILES for bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine is Oc1cccc(O)c1.Oc1cccc(O)c1.c1cc([C@H]2[C@@H](c3ccncc3)[C@@H](c3ccncc3)[C@H]2c2ccncc2)ccn1.
What is the InChIKey of bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
The InChIKey is KUILRWHPGPIDCU-FAGQYKBUSA-N. The full InChI is InChI=1S/C24H20N4.2C6H6O2/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)23(21)19-5-13-27-14-6-19;2*7-5-2-1-3-6(8)4-5/h1-16,21-24H;2*1-4,7-8H/t21-,22+,23-,24+;;.
What are the key properties of bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine?
bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine has a molecular weight of 584.68 g/mol, XLogP of 6.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);4-(2,3,4-tripyridin-4-ylcyclobutyl)pyridine is sourced from PubChem (CID 139120422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).