23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium

C44H30N4O — CID 175043440

IUPAC23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
SMILES[O-][N+]1(c2ccccc2)C2=C(c3ccccc3)C(c3ccccc3)=C1/C(c1ccccc1)=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C44H30N4O/c49-48(38-19-11-4-12-20-38)40-29-37-24-23-34(46-37)27-33-21-22-35(45-33)28-36-25-26-39(47-36)41(30-13-5-1-6-14-30)44(48)43(32-17-9-3-10-18-32)42(40)31-15-7-2-8-16-31/h1-29,45H/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-
InChIKeyAXSBPNCCFLAQCL-FCSWOMCQSA-N
MW630.75 g/mol
LogP8.25
Rot. Bonds4

About 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium

23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium (PubChem CID 175043440) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium.

Molecular Properties

Compound Name23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
PubChem CID175043440
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
SMILES[O-][N+]1(c2ccccc2)C2=C(c3ccccc3)C(c3ccccc3)=C1/C(c1ccccc1)=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C44H30N4O/c49-48(38-19-11-4-12-20-38)40-29-37-24-23-34(46-37)27-33-21-22-35(45-33)28-36-25-26-39(47-36)41(30-13-5-1-6-14-30)44(48)43(32-17-9-3-10-18-32)42(40)31-15-7-2-8-16-31/h1-29,45H/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-
InChIKeyAXSBPNCCFLAQCL-FCSWOMCQSA-N
XLogP8.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10,15,22,22-tetraphenyl-21H-porphyrin-22-ium
CID 54125543
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
4-[3-(4-formylphenyl)-5,15-diphenylporphyrin-2-yl]benzaldehyde
CID 174830558
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
CID 91614379
5-chloro-1,2,3,4,21,23-hexahydroporphyrin
CID 67151943
1-fluoro-21,23-dihydro-2H-porphyrin
CID 154001382
methyl 4-[(1Z,4Z,9Z,15Z)-15-(4-methoxycarbonylphenyl)-10,14-diphenyl-21,23-dihydro-13H-porphyrin-5-yl]benzoate
CID 142714027
sodium 3-phenylporphyrin-2-sulfonate
CID 87971901
copper;3,5,7,8-tetraphenylporphyrin-2-amine
CID 175306906
2-nitro-3,5,7,8-tetraphenylporphyrin
CID 174442972
gallane;2,3,5,7-tetraphenylporphyrin;hydrochloride
CID 175401527
2-phenylporphyrin
CID 66696851

Frequently Asked Questions

What is the IUPAC name of 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium?
The IUPAC name of 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium (CID 175043440) is 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium.
What is the SMILES notation for 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium?
The canonical SMILES for 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium is [O-][N+]1(c2ccccc2)C2=C(c3ccccc3)C(c3ccccc3)=C1/C(c1ccccc1)=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1.
What is the InChIKey of 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium?
The InChIKey is AXSBPNCCFLAQCL-FCSWOMCQSA-N. The full InChI is InChI=1S/C44H30N4O/c49-48(38-19-11-4-12-20-38)40-29-37-24-23-34(46-37)27-33-21-22-35(45-33)28-36-25-26-39(47-36)41(30-13-5-1-6-14-30)44(48)43(32-17-9-3-10-18-32)42(40)31-15-7-2-8-16-31/h1-29,45H/b33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-.
What are the key properties of 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium?
23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium has a molecular weight of 630.75 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium is sourced from PubChem (CID 175043440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).