3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline

C44H30N6 — CID 175303867

IUPAC3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
SMILESNc1cccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)c1
InChIInChI=1S/C44H30N6/c45-31-15-7-13-29(25-31)43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(30-14-8-16-32(46)26-30)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26H,45-46H2/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyBFXYKTGUJMIADJ-VRDUDMDPSA-N
MW642.77 g/mol
LogP8.85
Rot. Bonds4

About 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline

3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline (PubChem CID 175303867) has the molecular formula C44H30N6 and a molecular weight of 642.77 g/mol. Its IUPAC name is 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline.

Molecular Properties

Compound Name3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
PubChem CID175303867
Molecular FormulaC44H30N6
Molecular Weight642.77 g/mol
Exact Mass642.25
IUPAC Name3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
SMILESNc1cccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)c1
InChIInChI=1S/C44H30N6/c45-31-15-7-13-29(25-31)43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(30-14-8-16-32(46)26-30)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26H,45-46H2/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyBFXYKTGUJMIADJ-VRDUDMDPSA-N
XLogP8.85
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]porphyrin-5-yl]phenyl]azanium
CID 70813775
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-indahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690520
3-(3-aminophenyl)aniline;sulfane
CID 175159845
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
boric acid;3-phenylaniline
CID 175929728

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline?
The IUPAC name of 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline (CID 175303867) is 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline.
What is the SMILES notation for 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline?
The canonical SMILES for 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline is Nc1cccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3cccc(N)c3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)c1.
What is the InChIKey of 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline?
The InChIKey is BFXYKTGUJMIADJ-VRDUDMDPSA-N. The full InChI is InChI=1S/C44H30N6/c45-31-15-7-13-29(25-31)43-37-21-17-33(47-37)41(27-9-3-1-4-10-27)34-18-22-38(48-34)44(30-14-8-16-32(46)26-30)40-24-20-36(50-40)42(28-11-5-2-6-12-28)35-19-23-39(43)49-35/h1-26H,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-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline?
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline has a molecular weight of 642.77 g/mol, XLogP of 8.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline is sourced from PubChem (CID 175303867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).