2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine

C48H48N9O12P3 — CID 102502669

IUPAC2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
SMILESc1cc2c(cc1NP1(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=N1)OCCO2
InChIInChI=1S/C48H48N9O12P3/c1-7-37-43(64-19-13-58-37)25-31(1)49-70(50-32-2-8-38-44(26-32)65-20-14-59-38)55-71(51-33-3-9-39-45(27-33)66-21-15-60-39,52-34-4-10-40-46(28-34)67-22-16-61-40)57-72(56-70,53-35-5-11-41-47(29-35)68-23-17-62-41)54-36-6-12-42-48(30-36)69-24-18-63-42/h1-12,25-30,49-54H,13-24H2
InChIKeyIJSJTNVOKHFIQY-UHFFFAOYSA-N
MW1035.88 g/mol
LogP11.14
Rot. Bonds12

About 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine

2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine (PubChem CID 102502669) has the molecular formula C48H48N9O12P3 and a molecular weight of 1035.88 g/mol. Its IUPAC name is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine.

Molecular Properties

Compound Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
PubChem CID102502669
Molecular FormulaC48H48N9O12P3
Molecular Weight1035.88 g/mol
Exact Mass1035.26
IUPAC Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
SMILESc1cc2c(cc1NP1(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=N1)OCCO2
InChIInChI=1S/C48H48N9O12P3/c1-7-37-43(64-19-13-58-37)25-31(1)49-70(50-32-2-8-38-44(26-32)65-20-14-59-38)55-71(51-33-3-9-39-45(27-33)66-21-15-60-39,52-34-4-10-40-46(28-34)67-22-16-61-40)57-72(56-70,53-35-5-11-41-47(29-35)68-23-17-62-41)54-36-6-12-42-48(30-36)69-24-18-63-42/h1-12,25-30,49-54H,13-24H2
InChIKeyIJSJTNVOKHFIQY-UHFFFAOYSA-N
XLogP11.14
TPSA220.02 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.88
LogP ≤ 511.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine with MolForge

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Related Compounds

N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 60727080
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 21179037
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
CID 114492624
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The IUPAC name of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine (CID 102502669) is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine.
What is the SMILES notation for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The canonical SMILES for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine is c1cc2c(cc1NP1(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=NP(Nc3ccc4c(c3)OCCO4)(Nc3ccc4c(c3)OCCO4)=N1)OCCO2.
What is the InChIKey of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The InChIKey is IJSJTNVOKHFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N9O12P3/c1-7-37-43(64-19-13-58-37)25-31(1)49-70(50-32-2-8-38-44(26-32)65-20-14-59-38)55-71(51-33-3-9-39-45(27-33)66-21-15-60-39,52-34-4-10-40-46(28-34)67-22-16-61-40)57-72(56-70,53-35-5-11-41-47(29-35)68-23-17-62-41)54-36-6-12-42-48(30-36)69-24-18-63-42/h1-12,25-30,49-54H,13-24H2.
What are the key properties of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine has a molecular weight of 1035.88 g/mol, XLogP of 11.14, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine is sourced from PubChem (CID 102502669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).