2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

C30H60N9P3 — CID 3104142

IUPAC2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
SMILESC1CCN(P2(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=N2)CC1
InChIInChI=1S/C30H60N9P3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)31-41(36-23-11-3-12-24-36,37-25-13-4-14-26-37)33-42(32-40,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H2
InChIKeyWWQDIDKAMZKCSJ-UHFFFAOYSA-N
MW639.80 g/mol
LogP8.75
Rot. Bonds6

About 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene (PubChem CID 3104142) has the molecular formula C30H60N9P3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
PubChem CID3104142
Molecular FormulaC30H60N9P3
Molecular Weight639.80 g/mol
Exact Mass639.42
IUPAC Name2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
SMILESC1CCN(P2(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=N2)CC1
InChIInChI=1S/C30H60N9P3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)31-41(36-23-11-3-12-24-36,37-25-13-4-14-26-37)33-42(32-40,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H2
InChIKeyWWQDIDKAMZKCSJ-UHFFFAOYSA-N
XLogP8.75
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene (CID 3104142) is 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene is C1CCN(P2(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=NP(N3CCCCC3)(N3CCCCC3)=N2)CC1.
What is the InChIKey of 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is WWQDIDKAMZKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N9P3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)31-41(36-23-11-3-12-24-36,37-25-13-4-14-26-37)33-42(32-40,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30H2.
What are the key properties of 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 639.80 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexa(piperidin-1-yl)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 3104142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).