1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene

C43H56NO7P — CID 101026248

IUPAC1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene
SMILESCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C43H56NO7P/c1-3-5-7-9-10-12-29-48-32-40(33-50-52(47,31-14-8-6-4-2)51-39-26-24-38(25-27-39)44(45)46)49-30-13-11-16-34-19-20-37-22-21-35-17-15-18-36-23-28-41(34)43(37)42(35)36/h15,17-28,40H,3-14,16,29-33H2,1-2H3
InChIKeyAWYGBOGMROMSLF-UHFFFAOYSA-N
MW729.89 g/mol
LogP12.45
Rot. Bonds26

About 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene

1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene (PubChem CID 101026248) has the molecular formula C43H56NO7P and a molecular weight of 729.89 g/mol. Its IUPAC name is 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene.

Molecular Properties

Compound Name1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene
PubChem CID101026248
Molecular FormulaC43H56NO7P
Molecular Weight729.89 g/mol
Exact Mass729.38
IUPAC Name1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene
SMILESCCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C43H56NO7P/c1-3-5-7-9-10-12-29-48-32-40(33-50-52(47,31-14-8-6-4-2)51-39-26-24-38(25-27-39)44(45)46)49-30-13-11-16-34-19-20-37-22-21-35-17-15-18-36-23-28-41(34)43(37)42(35)36/h15,17-28,40H,3-14,16,29-33H2,1-2H3
InChIKeyAWYGBOGMROMSLF-UHFFFAOYSA-N
XLogP12.45
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene?
The IUPAC name of 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene (CID 101026248) is 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene.
What is the SMILES notation for 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene?
The canonical SMILES for 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene is CCCCCCCCOCC(COP(=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1)OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene?
The InChIKey is AWYGBOGMROMSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56NO7P/c1-3-5-7-9-10-12-29-48-32-40(33-50-52(47,31-14-8-6-4-2)51-39-26-24-38(25-27-39)44(45)46)49-30-13-11-16-34-19-20-37-22-21-35-17-15-18-36-23-28-41(34)43(37)42(35)36/h15,17-28,40H,3-14,16,29-33H2,1-2H3.
What are the key properties of 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene?
1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene has a molecular weight of 729.89 g/mol, XLogP of 12.45, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene is sourced from PubChem (CID 101026248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).