(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite

C44H30N4O3S — CID 137225556

IUPAC(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite
SMILESO=S(O)OC1=C(c2ccccc2)c2nc1cc1ccc(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)[nH]1
InChIInChI=1S/C44H30N4O3S/c49-52(50)51-44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27,46-47H,(H,49,50)/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-
InChIKeyTVTTVAQNYZFIJT-QTUHVXTLSA-N
MW694.82 g/mol
LogP10.56
Rot. Bonds6

About (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite

(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite (PubChem CID 137225556) has the molecular formula C44H30N4O3S and a molecular weight of 694.82 g/mol. Its IUPAC name is (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite.

Molecular Properties

Compound Name(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite
PubChem CID137225556
Molecular FormulaC44H30N4O3S
Molecular Weight694.82 g/mol
Exact Mass694.20
IUPAC Name(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite
SMILESO=S(O)OC1=C(c2ccccc2)c2nc1cc1ccc(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)[nH]1
InChIInChI=1S/C44H30N4O3S/c49-52(50)51-44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27,46-47H,(H,49,50)/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-
InChIKeyTVTTVAQNYZFIJT-QTUHVXTLSA-N
XLogP10.56
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 510.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5,7,8-tetraphenyl-17,18,20-trisulfinatooxy-22,24-dihydroporphyrin-2-yl) sulfite
CID 137225553
gallane;2,3,5,7-tetraphenyl-21,23-dihydroporphyrin
CID 173010365
3,5-diphenyl-2,7-di(phenyl)-21,23-dihydroporphyrin;oxovanadium(2+)
CID 137217001
5,7-diphenyl-2,3-dipyridin-2-yl-21,23-dihydroporphyrin
CID 136619214
12-methoxy-13-phenyl-21,22-dihydroporphyrin
CID 23052210
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
CID 141483359
7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid
CID 88767727
8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 142760254
3-phenyl-23,24-dihydroporphyrin-2-carbonitrile;rhenium
CID 174723427
21,22-dihydroporphyrin;phenol
CID 162242849
2,3,5,7,8,10,12,13,15,20-decakis-phenyl-21,23-dihydroporphyrin
CID 101343804
21,23-dihydroporphyrin;trihydrochloride
CID 172691359

Frequently Asked Questions

What is the IUPAC name of (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite?
The IUPAC name of (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite (CID 137225556) is (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite.
What is the SMILES notation for (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite?
The canonical SMILES for (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite is O=S(O)OC1=C(c2ccccc2)c2nc1cc1ccc(cc3nc(cc4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C=C3)[nH]1.
What is the InChIKey of (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite?
The InChIKey is TVTTVAQNYZFIJT-QTUHVXTLSA-N. The full InChI is InChI=1S/C44H30N4O3S/c49-52(50)51-44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27,46-47H,(H,49,50)/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,42-40-,43-40-.
What are the key properties of (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite?
(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite has a molecular weight of 694.82 g/mol, XLogP of 10.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite is sourced from PubChem (CID 137225556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).