2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol

C34H22N8O — CID 139536775

IUPAC2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol
SMILESOc1cc(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c1-c1cc2cccnn2c1
InChIInChI=1S/C34H22N8O/c43-31-17-30(22-13-26-5-1-9-35-39(26)18-22)32(23-14-27-6-2-10-36-40(27)19-23)34(25-16-29-8-4-12-38-42(29)21-25)33(31)24-15-28-7-3-11-37-41(28)20-24/h1-21,43H
InChIKeyJONRXVPVVOUCML-UHFFFAOYSA-N
MW558.61 g/mol
LogP6.65
Rot. Bonds4

About 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol

2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol (PubChem CID 139536775) has the molecular formula C34H22N8O and a molecular weight of 558.61 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol.

Molecular Properties

Compound Name2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol
PubChem CID139536775
Molecular FormulaC34H22N8O
Molecular Weight558.61 g/mol
Exact Mass558.19
IUPAC Name2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol
SMILESOc1cc(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c1-c1cc2cccnn2c1
InChIInChI=1S/C34H22N8O/c43-31-17-30(22-13-26-5-1-9-35-39(26)18-22)32(23-14-27-6-2-10-36-40(27)19-23)34(25-16-29-8-4-12-38-42(29)21-25)33(31)24-15-28-7-3-11-37-41(28)20-24/h1-21,43H
InChIKeyJONRXVPVVOUCML-UHFFFAOYSA-N
XLogP6.65
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol?
The IUPAC name of 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol (CID 139536775) is 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol.
What is the SMILES notation for 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol?
The canonical SMILES for 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol is Oc1cc(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c(-c2cc3cccnn3c2)c1-c1cc2cccnn2c1.
What is the InChIKey of 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol?
The InChIKey is JONRXVPVVOUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8O/c43-31-17-30(22-13-26-5-1-9-35-39(26)18-22)32(23-14-27-6-2-10-36-40(27)19-23)34(25-16-29-8-4-12-38-42(29)21-25)33(31)24-15-28-7-3-11-37-41(28)20-24/h1-21,43H.
What are the key properties of 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol?
2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol has a molecular weight of 558.61 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(pyrrolo[1,2-b]pyridazin-6-yl)phenol is sourced from PubChem (CID 139536775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).