4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline

C44H30N6 — CID 174830823

IUPAC4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
SMILESNc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(N)cc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H30N6/c45-31-15-11-29(12-16-31)43-37-23-21-35(48-37)41(27-7-3-1-4-8-27)33-19-20-34(47-33)42(28-9-5-2-6-10-28)36-22-24-38(49-36)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H,45-46H2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyVZKVMWHPKLPTCB-JAAFTSFNSA-N
MW642.77 g/mol
LogP8.85
Rot. Bonds4

About 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline

4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline (PubChem CID 174830823) has the molecular formula C44H30N6 and a molecular weight of 642.77 g/mol. Its IUPAC name is 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline.

Molecular Properties

Compound Name4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
PubChem CID174830823
Molecular FormulaC44H30N6
Molecular Weight642.77 g/mol
Exact Mass642.25
IUPAC Name4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
SMILESNc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(N)cc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H30N6/c45-31-15-11-29(12-16-31)43-37-23-21-35(48-37)41(27-7-3-1-4-8-27)33-19-20-34(47-33)42(28-9-5-2-6-10-28)36-22-24-38(49-36)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H,45-46H2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyVZKVMWHPKLPTCB-JAAFTSFNSA-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-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
CID 159188888
CID 159188888
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
iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin;hydrochloride
CID 90198679
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline?
The IUPAC name of 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline (CID 174830823) is 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline.
What is the SMILES notation for 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline?
The canonical SMILES for 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline is Nc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(N)cc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline?
The InChIKey is VZKVMWHPKLPTCB-JAAFTSFNSA-N. The full InChI is InChI=1S/C44H30N6/c45-31-15-11-29(12-16-31)43-37-23-21-35(48-37)41(27-7-3-1-4-8-27)33-19-20-34(47-33)42(28-9-5-2-6-10-28)36-22-24-38(49-36)44(40-26-25-39(43)50-40)30-13-17-32(46)18-14-30/h1-26H,45-46H2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline?
4-[10-(4-aminophenyl)-15,20-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 4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline is sourced from PubChem (CID 174830823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).