4-(15,20-diphenylporphyrin-2-yl)aniline

C38H25N5 — CID 174699441

IUPAC4-(15,20-diphenylporphyrin-2-yl)aniline
SMILESNc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C(/c6ccccc6)C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C38H25N5/c39-27-13-11-24(12-14-27)32-23-31-22-29-16-15-28(40-29)21-30-17-18-33(41-30)36(25-7-3-1-4-8-25)34-19-20-35(43-34)37(38(32)42-31)26-9-5-2-6-10-26/h1-23H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-
InChIKeyUNPNNLDGMGHXHD-DOFDRCBOSA-N
MW551.65 g/mol
LogP7.74
Rot. Bonds3

About 4-(15,20-diphenylporphyrin-2-yl)aniline

4-(15,20-diphenylporphyrin-2-yl)aniline (PubChem CID 174699441) has the molecular formula C38H25N5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-(15,20-diphenylporphyrin-2-yl)aniline.

Molecular Properties

Compound Name4-(15,20-diphenylporphyrin-2-yl)aniline
PubChem CID174699441
Molecular FormulaC38H25N5
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC Name4-(15,20-diphenylporphyrin-2-yl)aniline
SMILESNc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C(/c6ccccc6)C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1
InChIInChI=1S/C38H25N5/c39-27-13-11-24(12-14-27)32-23-31-22-29-16-15-28(40-29)21-30-17-18-33(41-30)36(25-7-3-1-4-8-25)34-19-20-35(43-34)37(38(32)42-31)26-9-5-2-6-10-26/h1-23H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-
InChIKeyUNPNNLDGMGHXHD-DOFDRCBOSA-N
XLogP7.74
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride
CID 175401527
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
CID 174861119
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
2-phenylporphyrin
CID 66696851
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
copper;2,3,5,7-tetrapyridin-2-ylporphyrin
CID 175133872
5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
CID 68978180

Frequently Asked Questions

What is the IUPAC name of 4-(15,20-diphenylporphyrin-2-yl)aniline?
The IUPAC name of 4-(15,20-diphenylporphyrin-2-yl)aniline (CID 174699441) is 4-(15,20-diphenylporphyrin-2-yl)aniline.
What is the SMILES notation for 4-(15,20-diphenylporphyrin-2-yl)aniline?
The canonical SMILES for 4-(15,20-diphenylporphyrin-2-yl)aniline is Nc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C(/c6ccccc6)C6=N/C(=C(/c7ccccc7)C2=N3)C=C6)C=C5)C=C4)cc1.
What is the InChIKey of 4-(15,20-diphenylporphyrin-2-yl)aniline?
The InChIKey is UNPNNLDGMGHXHD-DOFDRCBOSA-N. The full InChI is InChI=1S/C38H25N5/c39-27-13-11-24(12-14-27)32-23-31-22-29-16-15-28(40-29)21-30-17-18-33(41-30)36(25-7-3-1-4-8-25)34-19-20-35(43-34)37(38(32)42-31)26-9-5-2-6-10-26/h1-23H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-.
What are the key properties of 4-(15,20-diphenylporphyrin-2-yl)aniline?
4-(15,20-diphenylporphyrin-2-yl)aniline has a molecular weight of 551.65 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15,20-diphenylporphyrin-2-yl)aniline is sourced from PubChem (CID 174699441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).