(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C19H19N14P3 — CID 71250199

IUPAC(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ccn([P@@]2(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=N2)c1
InChIInChI=1S/C19H19N14P3/c1-2-9-28(8-1)34(29-10-3-20-15-29)25-35(30-11-4-21-16-30,31-12-5-22-17-31)27-36(26-34,32-13-6-23-18-32)33-14-7-24-19-33/h1-19H
InChIKeyWHHYWXWOGGFLST-UHFFFAOYSA-N
MW536.38 g/mol
LogP4.91
Rot. Bonds6

About (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 71250199) has the molecular formula C19H19N14P3 and a molecular weight of 536.38 g/mol. Its IUPAC name is (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID71250199
Molecular FormulaC19H19N14P3
Molecular Weight536.38 g/mol
Exact Mass536.11
IUPAC Name(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ccn([P@@]2(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=N2)c1
InChIInChI=1S/C19H19N14P3/c1-2-9-28(8-1)34(29-10-3-20-15-29)25-35(30-11-4-21-16-30,31-12-5-22-17-31)27-36(26-34,32-13-6-23-18-32)33-14-7-24-19-33/h1-19H
InChIKeyWHHYWXWOGGFLST-UHFFFAOYSA-N
XLogP4.91
TPSA131.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 71250199) is (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is c1ccn([P@@]2(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=NP(n3ccnc3)(n3ccnc3)=N2)c1.
What is the InChIKey of (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is WHHYWXWOGGFLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N14P3/c1-2-9-28(8-1)34(29-10-3-20-15-29)25-35(30-11-4-21-16-30,31-12-5-22-17-31)27-36(26-34,32-13-6-23-18-32)33-14-7-24-19-33/h1-19H.
What are the key properties of (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
(6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 536.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,2,4,4,6-penta(imidazol-1-yl)-6-pyrrol-1-yl-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 71250199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).