2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C108H174N3O12P3 — CID 101164150

IUPAC2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCCCCCCCCCCCCOc1ccc(OP2(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=N2)cc1
InChIInChI=1S/C108H174N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-91-112-97-67-79-103(80-68-97)118-124(119-104-81-69-98(70-82-104)113-92-62-56-50-44-38-32-26-20-14-8-2)109-125(120-105-83-71-99(72-84-105)114-93-63-57-51-45-39-33-27-21-15-9-3,121-106-85-73-100(74-86-106)115-94-64-58-52-46-40-34-28-22-16-10-4)111-126(110-124,122-107-87-75-101(76-88-107)116-95-65-59-53-47-41-35-29-23-17-11-5)123-108-89-77-102(78-90-108)117-96-66-60-54-48-42-36-30-24-18-12-6/h67-90H,7-66,91-96H2,1-6H3
InChIKeyRRCRZQIHBYTFJW-UHFFFAOYSA-N
MW1799.51 g/mol
LogP38.11
Rot. Bonds84

About 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 101164150) has the molecular formula C108H174N3O12P3 and a molecular weight of 1799.51 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
PubChem CID101164150
Molecular FormulaC108H174N3O12P3
Molecular Weight1799.51 g/mol
Exact Mass1798.23
IUPAC Name2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
SMILESCCCCCCCCCCCCOc1ccc(OP2(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=N2)cc1
InChIInChI=1S/C108H174N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-91-112-97-67-79-103(80-68-97)118-124(119-104-81-69-98(70-82-104)113-92-62-56-50-44-38-32-26-20-14-8-2)109-125(120-105-83-71-99(72-84-105)114-93-63-57-51-45-39-33-27-21-15-9-3,121-106-85-73-100(74-86-106)115-94-64-58-52-46-40-34-28-22-16-10-4)111-126(110-124,122-107-87-75-101(76-88-107)116-95-65-59-53-47-41-35-29-23-17-11-5)123-108-89-77-102(78-90-108)117-96-66-60-54-48-42-36-30-24-18-12-6/h67-90H,7-66,91-96H2,1-6H3
InChIKeyRRCRZQIHBYTFJW-UHFFFAOYSA-N
XLogP38.11
TPSA147.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds84
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001799.51
LogP ≤ 538.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The IUPAC name of 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 101164150) is 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The canonical SMILES for 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is CCCCCCCCCCCCOc1ccc(OP2(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=NP(Oc3ccc(OCCCCCCCCCCCC)cc3)(Oc3ccc(OCCCCCCCCCCCC)cc3)=N2)cc1.
What is the InChIKey of 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
The InChIKey is RRCRZQIHBYTFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H174N3O12P3/c1-7-13-19-25-31-37-43-49-55-61-91-112-97-67-79-103(80-68-97)118-124(119-104-81-69-98(70-82-104)113-92-62-56-50-44-38-32-26-20-14-8-2)109-125(120-105-83-71-99(72-84-105)114-93-63-57-51-45-39-33-27-21-15-9-3,121-106-85-73-100(74-86-106)115-94-64-58-52-46-40-34-28-22-16-10-4)111-126(110-124,122-107-87-75-101(76-88-107)116-95-65-59-53-47-41-35-29-23-17-11-5)123-108-89-77-102(78-90-108)117-96-66-60-54-48-42-36-30-24-18-12-6/h67-90H,7-66,91-96H2,1-6H3.
What are the key properties of 2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?
2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 1799.51 g/mol, XLogP of 38.11, 84 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-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 101164150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).