2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate

C46H33N5O4 — CID 135869413

IUPAC2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
SMILESO=[N+]([O-])OCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H33N5O4/c52-51(53)55-29-28-54-34-18-16-33(17-19-34)46-41-26-24-39(49-41)44(31-12-6-2-7-13-31)37-22-20-35(47-37)43(30-10-4-1-5-11-30)36-21-23-38(48-36)45(32-14-8-3-9-15-32)40-25-27-42(46)50-40/h1-27,47,50H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyJIMZKNCMPCFBFT-CRLDETFASA-N
MW719.80 g/mol
LogP10.91
Rot. Bonds9

About 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate

2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate (PubChem CID 135869413) has the molecular formula C46H33N5O4 and a molecular weight of 719.80 g/mol. Its IUPAC name is 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
PubChem CID135869413
Molecular FormulaC46H33N5O4
Molecular Weight719.80 g/mol
Exact Mass719.25
IUPAC Name2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
SMILESO=[N+]([O-])OCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H33N5O4/c52-51(53)55-29-28-54-34-18-16-33(17-19-34)46-41-26-24-39(49-41)44(31-12-6-2-7-13-31)37-22-20-35(47-37)43(30-10-4-1-5-11-30)36-21-23-38(48-36)45(32-14-8-3-9-15-32)40-25-27-42(46)50-40/h1-27,47,50H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyJIMZKNCMPCFBFT-CRLDETFASA-N
XLogP10.91
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate?
The IUPAC name of 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate (CID 135869413) is 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate.
What is the SMILES notation for 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate?
The canonical SMILES for 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate is O=[N+]([O-])OCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate?
The InChIKey is JIMZKNCMPCFBFT-CRLDETFASA-N. The full InChI is InChI=1S/C46H33N5O4/c52-51(53)55-29-28-54-34-18-16-33(17-19-34)46-41-26-24-39(49-41)44(31-12-6-2-7-13-31)37-22-20-35(47-37)43(30-10-4-1-5-11-30)36-21-23-38(48-36)45(32-14-8-3-9-15-32)40-25-27-42(46)50-40/h1-27,47,50H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.
What are the key properties of 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate?
2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate has a molecular weight of 719.80 g/mol, XLogP of 10.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate is sourced from PubChem (CID 135869413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).