4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]

C26H20N7O2P3 — CID 58351042

IUPAC4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]
SMILESc1ccc(P2(c3cccnc3)=NP3(=NP(c4cccnc4)(c4cccnc4)=N2)Oc2ccccc2O3)nc1
InChIInChI=1S/C26H20N7O2P3/c1-2-12-25-24(11-1)34-38(35-25)32-36(21-8-5-14-27-18-21,22-9-6-15-28-19-22)31-37(33-38,23-10-7-16-29-20-23)26-13-3-4-17-30-26/h1-20H
InChIKeyFNBBUFSMIINSJX-UHFFFAOYSA-N
MW555.42 g/mol
LogP5.53
Rot. Bonds4

About 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]

4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] (PubChem CID 58351042) has the molecular formula C26H20N7O2P3 and a molecular weight of 555.42 g/mol. Its IUPAC name is 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene].

Molecular Properties

Compound Name4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]
PubChem CID58351042
Molecular FormulaC26H20N7O2P3
Molecular Weight555.42 g/mol
Exact Mass555.09
IUPAC Name4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]
SMILESc1ccc(P2(c3cccnc3)=NP3(=NP(c4cccnc4)(c4cccnc4)=N2)Oc2ccccc2O3)nc1
InChIInChI=1S/C26H20N7O2P3/c1-2-12-25-24(11-1)34-38(35-25)32-36(21-8-5-14-27-18-21,22-9-6-15-28-19-22)31-37(33-38,23-10-7-16-29-20-23)26-13-3-4-17-30-26/h1-20H
InChIKeyFNBBUFSMIINSJX-UHFFFAOYSA-N
XLogP5.53
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]?
The IUPAC name of 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] (CID 58351042) is 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene].
What is the SMILES notation for 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]?
The canonical SMILES for 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] is c1ccc(P2(c3cccnc3)=NP3(=NP(c4cccnc4)(c4cccnc4)=N2)Oc2ccccc2O3)nc1.
What is the InChIKey of 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]?
The InChIKey is FNBBUFSMIINSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N7O2P3/c1-2-12-25-24(11-1)34-38(35-25)32-36(21-8-5-14-27-18-21,22-9-6-15-28-19-22)31-37(33-38,23-10-7-16-29-20-23)26-13-3-4-17-30-26/h1-20H.
What are the key properties of 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene]?
4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] has a molecular weight of 555.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-pyridin-2-yl-4',6',6'-tripyridin-3-ylspiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene] is sourced from PubChem (CID 58351042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).