10,15,22,22-tetraphenyl-21H-porphyrin-22-ium

C44H31N4+ — CID 54125543

IUPAC10,15,22,22-tetraphenyl-21H-porphyrin-22-ium
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=CC=C(/C=c5/cc/c([nH]5)=C/C1=N2)[N+]4(c1ccccc1)c1ccccc1)C=C3
InChIInChI=1S/C44H31N4/c1-5-13-31(14-6-1)43-39-25-23-34(46-39)29-33-21-22-35(45-33)30-38-24-28-42(44(32-15-7-2-8-16-32)41-27-26-40(43)47-41)48(38,36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-30,45H/q+1/b33-29-,34-29-,35-30-,38-30-,43-39-,43-40-,44-41-,44-42-
InChIKeyCHIAWZUQELUVKB-KJNRISHFSA-N
MW615.76 g/mol
LogP8.55
Rot. Bonds4

About 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium

10,15,22,22-tetraphenyl-21H-porphyrin-22-ium (PubChem CID 54125543) has the molecular formula C44H31N4+ and a molecular weight of 615.76 g/mol. Its IUPAC name is 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium.

Molecular Properties

Compound Name10,15,22,22-tetraphenyl-21H-porphyrin-22-ium
PubChem CID54125543
Molecular FormulaC44H31N4+
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Name10,15,22,22-tetraphenyl-21H-porphyrin-22-ium
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=CC=C(/C=c5/cc/c([nH]5)=C/C1=N2)[N+]4(c1ccccc1)c1ccccc1)C=C3
InChIInChI=1S/C44H31N4/c1-5-13-31(14-6-1)43-39-25-23-34(46-39)29-33-21-22-35(45-33)30-38-24-28-42(44(32-15-7-2-8-16-32)41-27-26-40(43)47-41)48(38,36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-30,45H/q+1/b33-29-,34-29-,35-30-,38-30-,43-39-,43-40-,44-41-,44-42-
InChIKeyCHIAWZUQELUVKB-KJNRISHFSA-N
XLogP8.55
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
CID 175043440
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
CID 68871391
methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
CID 142714027
3-[15-(3-hydroxyphenyl)-10,20-diphenylporphyrin-5-yl]phenol
CID 69033109
3-[15-(3-aminophenyl)-10,20-diphenylporphyrin-5-yl]aniline
CID 175303867
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434
2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
CID 174861119
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566

Frequently Asked Questions

What is the IUPAC name of 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium?
The IUPAC name of 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium (CID 54125543) is 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium.
What is the SMILES notation for 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium?
The canonical SMILES for 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium is C1=C/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=CC=C(/C=c5/cc/c([nH]5)=C/C1=N2)[N+]4(c1ccccc1)c1ccccc1)C=C3.
What is the InChIKey of 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium?
The InChIKey is CHIAWZUQELUVKB-KJNRISHFSA-N. The full InChI is InChI=1S/C44H31N4/c1-5-13-31(14-6-1)43-39-25-23-34(46-39)29-33-21-22-35(45-33)30-38-24-28-42(44(32-15-7-2-8-16-32)41-27-26-40(43)47-41)48(38,36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-30,45H/q+1/b33-29-,34-29-,35-30-,38-30-,43-39-,43-40-,44-41-,44-42-.
What are the key properties of 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium?
10,15,22,22-tetraphenyl-21H-porphyrin-22-ium has a molecular weight of 615.76 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,22,22-tetraphenyl-21H-porphyrin-22-ium is sourced from PubChem (CID 54125543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).