2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C24H18N15P3 — CID 58351034

IUPAC2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ncc(P2(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=N2)cn1
InChIInChI=1S/C24H18N15P3/c1-19(2-26-13-25-1)40(20-3-27-14-28-4-20)37-41(21-5-29-15-30-6-21,22-7-31-16-32-8-22)39-42(38-40,23-9-33-17-34-10-23)24-11-35-18-36-12-24/h1-18H
InChIKeyLBACEJSKNMJCON-UHFFFAOYSA-N
MW609.44 g/mol
LogP1.04
Rot. Bonds6

About 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 58351034) has the molecular formula C24H18N15P3 and a molecular weight of 609.44 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID58351034
Molecular FormulaC24H18N15P3
Molecular Weight609.44 g/mol
Exact Mass609.11
IUPAC Name2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESc1ncc(P2(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=N2)cn1
InChIInChI=1S/C24H18N15P3/c1-19(2-26-13-25-1)40(20-3-27-14-28-4-20)37-41(21-5-29-15-30-6-21,22-7-31-16-32-8-22)39-42(38-40,23-9-33-17-34-10-23)24-11-35-18-36-12-24/h1-18H
InChIKeyLBACEJSKNMJCON-UHFFFAOYSA-N
XLogP1.04
TPSA191.76 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 58351034) is 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is c1ncc(P2(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=NP(c3cncnc3)(c3cncnc3)=N2)cn1.
What is the InChIKey of 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is LBACEJSKNMJCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N15P3/c1-19(2-26-13-25-1)40(20-3-27-14-28-4-20)37-41(21-5-29-15-30-6-21,22-7-31-16-32-8-22)39-42(38-40,23-9-33-17-34-10-23)24-11-35-18-36-12-24/h1-18H.
What are the key properties of 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 609.44 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexa(pyrimidin-5-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 58351034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).