3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid

C32H24N4O9S3 — CID 54248399

IUPAC3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
SMILESO=S(=O)(O)C1=c2ccc([nH]2)=C(S(=O)(=O)O)c2ccc([nH]2)C(S(=O)(=O)O)=c2[nH]c(cc2-c2ccccc2)=C(c2ccccc2)c2ccc1[nH]2
InChIInChI=1S/C32H24N4O9S3/c37-46(38,39)30-22-12-11-21(33-22)28(19-9-5-2-6-10-19)27-17-20(18-7-3-1-4-8-18)29(36-27)32(48(43,44)45)26-16-15-25(35-26)31(47(40,41)42)24-14-13-23(30)34-24/h1-17,33-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyXLTLESBJYOFWQH-UHFFFAOYSA-N
MW704.76 g/mol
LogP1.36
Rot. Bonds5

About 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid

3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid (PubChem CID 54248399) has the molecular formula C32H24N4O9S3 and a molecular weight of 704.76 g/mol. Its IUPAC name is 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid.

Molecular Properties

Compound Name3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
PubChem CID54248399
Molecular FormulaC32H24N4O9S3
Molecular Weight704.76 g/mol
Exact Mass704.07
IUPAC Name3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
SMILESO=S(=O)(O)C1=c2ccc([nH]2)=C(S(=O)(=O)O)c2ccc([nH]2)C(S(=O)(=O)O)=c2[nH]c(cc2-c2ccccc2)=C(c2ccccc2)c2ccc1[nH]2
InChIInChI=1S/C32H24N4O9S3/c37-46(38,39)30-22-12-11-21(33-22)28(19-9-5-2-6-10-19)27-17-20(18-7-3-1-4-8-18)29(36-27)32(48(43,44)45)26-16-15-25(35-26)31(47(40,41)42)24-14-13-23(30)34-24/h1-17,33-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyXLTLESBJYOFWQH-UHFFFAOYSA-N
XLogP1.36
TPSA226.27 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
CID 54394700
2-[3-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethanol
CID 123266108
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
CID 91265450
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
CID 123167281
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
CID 20842654
N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine
CID 136650285
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
5-(4-methylphenyl)-10-phenyl-15,20-dipyridin-3-yl-21,22,23,24-tetrahydroporphyrin
CID 90850065
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987

Frequently Asked Questions

What is the IUPAC name of 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid?
The IUPAC name of 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid (CID 54248399) is 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid.
What is the SMILES notation for 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid?
The canonical SMILES for 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid is O=S(=O)(O)C1=c2ccc([nH]2)=C(S(=O)(=O)O)c2ccc([nH]2)C(S(=O)(=O)O)=c2[nH]c(cc2-c2ccccc2)=C(c2ccccc2)c2ccc1[nH]2.
What is the InChIKey of 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid?
The InChIKey is XLTLESBJYOFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O9S3/c37-46(38,39)30-22-12-11-21(33-22)28(19-9-5-2-6-10-19)27-17-20(18-7-3-1-4-8-18)29(36-27)32(48(43,44)45)26-16-15-25(35-26)31(47(40,41)42)24-14-13-23(30)34-24/h1-17,33-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45).
What are the key properties of 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid?
3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid has a molecular weight of 704.76 g/mol, XLogP of 1.36, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid is sourced from PubChem (CID 54248399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).