4-(10,15,20-triphenylporphyrin-2-yl)aniline

C44H29N5 — CID 174699434

IUPAC4-(10,15,20-triphenylporphyrin-2-yl)aniline
SMILESNc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C44H29N5/c45-32-18-16-28(17-19-32)35-27-34-26-33-20-21-36(46-33)41(29-10-4-1-5-11-29)37-22-23-38(48-37)42(30-12-6-2-7-13-30)39-24-25-40(49-39)43(44(35)47-34)31-14-8-3-9-15-31/h1-27H,45H2/b33-26-,34-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-
InChIKeyQBJKHYHTRTUQSJ-DLLKQJABSA-N
MW627.75 g/mol
LogP9.27
Rot. Bonds4

About 4-(10,15,20-triphenylporphyrin-2-yl)aniline

4-(10,15,20-triphenylporphyrin-2-yl)aniline (PubChem CID 174699434) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 4-(10,15,20-triphenylporphyrin-2-yl)aniline.

Molecular Properties

Compound Name4-(10,15,20-triphenylporphyrin-2-yl)aniline
PubChem CID174699434
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name4-(10,15,20-triphenylporphyrin-2-yl)aniline
SMILESNc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C44H29N5/c45-32-18-16-28(17-19-32)35-27-34-26-33-20-21-36(46-33)41(29-10-4-1-5-11-29)37-22-23-38(48-37)42(30-12-6-2-7-13-30)39-24-25-40(49-39)43(44(35)47-34)31-14-8-3-9-15-31/h1-27H,45H2/b33-26-,34-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-
InChIKeyQBJKHYHTRTUQSJ-DLLKQJABSA-N
XLogP9.27
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 59.27
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

2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
CID 174861119
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
2-phenylporphyrin
CID 66696851
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
CID 68978180

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenylporphyrin-2-yl)aniline?
The IUPAC name of 4-(10,15,20-triphenylporphyrin-2-yl)aniline (CID 174699434) is 4-(10,15,20-triphenylporphyrin-2-yl)aniline.
What is the SMILES notation for 4-(10,15,20-triphenylporphyrin-2-yl)aniline?
The canonical SMILES for 4-(10,15,20-triphenylporphyrin-2-yl)aniline is Nc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 4-(10,15,20-triphenylporphyrin-2-yl)aniline?
The InChIKey is QBJKHYHTRTUQSJ-DLLKQJABSA-N. The full InChI is InChI=1S/C44H29N5/c45-32-18-16-28(17-19-32)35-27-34-26-33-20-21-36(46-33)41(29-10-4-1-5-11-29)37-22-23-38(48-37)42(30-12-6-2-7-13-30)39-24-25-40(49-39)43(44(35)47-34)31-14-8-3-9-15-31/h1-27H,45H2/b33-26-,34-26-,41-36-,41-37-,42-38-,42-39-,43-40-,44-43-.
What are the key properties of 4-(10,15,20-triphenylporphyrin-2-yl)aniline?
4-(10,15,20-triphenylporphyrin-2-yl)aniline has a molecular weight of 627.75 g/mol, XLogP of 9.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenylporphyrin-2-yl)aniline is sourced from PubChem (CID 174699434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).