1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene

C48H48N12O8P4 — CID 91594214

IUPAC1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
SMILESCc1ccnc(ON2P(Oc3cc(C)ccn3)N=P(Oc3cc(C)ccn3)(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P2Oc2cc(C)ccn2)c1
InChIInChI=1S/C48H48N12O8P4/c1-33-9-17-49-41(25-33)61-58-69(64-44-28-36(4)12-20-52-44)57-72(67-47-31-39(7)15-23-55-47,68-48-32-40(8)16-24-56-48)60(63-43-27-35(3)11-19-51-43)71(66-46-30-38(6)14-22-54-46)59(62-42-26-34(2)10-18-50-42)70(58)65-45-29-37(5)13-21-53-45/h9-32H,1-8H3
InChIKeyNTBPJBQQSAVJOS-UHFFFAOYSA-N
MW1044.88 g/mol
LogP12.54
Rot. Bonds16

About 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene

1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene (PubChem CID 91594214) has the molecular formula C48H48N12O8P4 and a molecular weight of 1044.88 g/mol. Its IUPAC name is 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene.

Molecular Properties

Compound Name1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
PubChem CID91594214
Molecular FormulaC48H48N12O8P4
Molecular Weight1044.88 g/mol
Exact Mass1044.27
IUPAC Name1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene
SMILESCc1ccnc(ON2P(Oc3cc(C)ccn3)N=P(Oc3cc(C)ccn3)(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P2Oc2cc(C)ccn2)c1
InChIInChI=1S/C48H48N12O8P4/c1-33-9-17-49-41(25-33)61-58-69(64-44-28-36(4)12-20-52-44)57-72(67-47-31-39(7)15-23-55-47,68-48-32-40(8)16-24-56-48)60(63-43-27-35(3)11-19-51-43)71(66-46-30-38(6)14-22-54-46)59(62-42-26-34(2)10-18-50-42)70(58)65-45-29-37(5)13-21-53-45/h9-32H,1-8H3
InChIKeyNTBPJBQQSAVJOS-UHFFFAOYSA-N
XLogP12.54
TPSA199.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.88
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The IUPAC name of 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene (CID 91594214) is 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene.
What is the SMILES notation for 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The canonical SMILES for 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene is Cc1ccnc(ON2P(Oc3cc(C)ccn3)N=P(Oc3cc(C)ccn3)(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P(Oc3cc(C)ccn3)N(Oc3cc(C)ccn3)P2Oc2cc(C)ccn2)c1.
What is the InChIKey of 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
The InChIKey is NTBPJBQQSAVJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N12O8P4/c1-33-9-17-49-41(25-33)61-58-69(64-44-28-36(4)12-20-52-44)57-72(67-47-31-39(7)15-23-55-47,68-48-32-40(8)16-24-56-48)60(63-43-27-35(3)11-19-51-43)71(66-46-30-38(6)14-22-54-46)59(62-42-26-34(2)10-18-50-42)70(58)65-45-29-37(5)13-21-53-45/h9-32H,1-8H3.
What are the key properties of 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene?
1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene has a molecular weight of 1044.88 g/mol, XLogP of 12.54, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,5,6,7,8-octakis[(4-methyl-2-pyridinyl)oxy]-1,3,5,7-tetraza-2λ5,4,6,8-tetraphosphacyclooct-2-ene is sourced from PubChem (CID 91594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).