3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline

C44H32N6O2 — CID 135540951

IUPAC3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline
SMILESNc1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Oc4cccc(N)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H32N6O2/c45-29-13-7-15-31(25-29)51-43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(52-32-16-8-14-30(46)26-32)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26,47,50H,45-46H2/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+
InChIKeyKQWIBINFTPQSLT-DZOIGKAZSA-N
MW676.78 g/mol
LogP10.74
Rot. Bonds6

About 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline

3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline (PubChem CID 135540951) has the molecular formula C44H32N6O2 and a molecular weight of 676.78 g/mol. Its IUPAC name is 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline.

Molecular Properties

Compound Name3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline
PubChem CID135540951
Molecular FormulaC44H32N6O2
Molecular Weight676.78 g/mol
Exact Mass676.26
IUPAC Name3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline
SMILESNc1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Oc4cccc(N)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C44H32N6O2/c45-29-13-7-15-31(25-29)51-43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(52-32-16-8-14-30(46)26-32)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26,47,50H,45-46H2/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+
InChIKeyKQWIBINFTPQSLT-DZOIGKAZSA-N
XLogP10.74
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin
CID 135540976
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzene-1,3-diamine
CID 176998905
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
CID 152611661
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211

Frequently Asked Questions

What is the IUPAC name of 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline?
The IUPAC name of 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline (CID 135540951) is 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline.
What is the SMILES notation for 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline?
The canonical SMILES for 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline is Nc1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Oc4cccc(N)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline?
The InChIKey is KQWIBINFTPQSLT-DZOIGKAZSA-N. The full InChI is InChI=1S/C44H32N6O2/c45-29-13-7-15-31(25-29)51-43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(52-32-16-8-14-30(46)26-32)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26,47,50H,45-46H2/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+.
What are the key properties of 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline?
3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline has a molecular weight of 676.78 g/mol, XLogP of 10.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[15-(3-aminophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]oxy]aniline is sourced from PubChem (CID 135540951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).