dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium

C52H50N4S4+4 — CID 136749684

IUPACdimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
SMILESC[S+](C)c1ccccc1-c1c2nc(c(-c3ccccc3[S+](C)C)c3ccc([nH]3)c(-c3ccccc3[S+](C)C)c3nc(c(-c4ccccc4[S+](C)C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H50N4S4/c1-57(2)45-21-13-9-17-33(45)49-37-25-27-39(53-37)50(34-18-10-14-22-46(34)58(3)4)41-29-31-43(55-41)52(36-20-12-16-24-48(36)60(7)8)44-32-30-42(56-44)51(40-28-26-38(49)54-40)35-19-11-15-23-47(35)59(5)6/h9-32,53,56H,1-8H3/q+4/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyGFIPNTTZIYYKMM-QURNHSOUSA-N
MW859.27 g/mol
LogP12.27
Rot. Bonds8

About dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium

dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium (PubChem CID 136749684) has the molecular formula C52H50N4S4+4 and a molecular weight of 859.27 g/mol. Its IUPAC name is dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
PubChem CID136749684
Molecular FormulaC52H50N4S4+4
Molecular Weight859.27 g/mol
Exact Mass858.29
IUPAC Namedimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
SMILESC[S+](C)c1ccccc1-c1c2nc(c(-c3ccccc3[S+](C)C)c3ccc([nH]3)c(-c3ccccc3[S+](C)C)c3nc(c(-c4ccccc4[S+](C)C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H50N4S4/c1-57(2)45-21-13-9-17-33(45)49-37-25-27-39(53-37)50(34-18-10-14-22-46(34)58(3)4)41-29-31-43(55-41)52(36-20-12-16-24-48(36)60(7)8)44-32-30-42(56-44)51(40-28-26-38(49)54-40)35-19-11-15-23-47(35)59(5)6/h9-32,53,56H,1-8H3/q+4/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyGFIPNTTZIYYKMM-QURNHSOUSA-N
XLogP12.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.27
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 162310326
CID 162310326
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
[2-[10,15,20-tris[2-(aminomethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanamine
CID 135409013
5,10,15,20-tetrakis(2-ethenylphenyl)-21,23-dihydroporphyrin
CID 136954903
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
5,10,15,20-tetrakis(2-fluoro-3-pyridinyl)-21,23-dihydroporphyrin
CID 135882310
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,10,15-tris(2-nitrophenyl)-22,23-dihydro-21H-corrin
CID 136835247
2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzenediazonium
CID 135453726

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium?
The IUPAC name of dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium (CID 136749684) is dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium.
What is the SMILES notation for dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium?
The canonical SMILES for dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium is C[S+](C)c1ccccc1-c1c2nc(c(-c3ccccc3[S+](C)C)c3ccc([nH]3)c(-c3ccccc3[S+](C)C)c3nc(c(-c4ccccc4[S+](C)C)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium?
The InChIKey is GFIPNTTZIYYKMM-QURNHSOUSA-N. The full InChI is InChI=1S/C52H50N4S4/c1-57(2)45-21-13-9-17-33(45)49-37-25-27-39(53-37)50(34-18-10-14-22-46(34)58(3)4)41-29-31-43(55-41)52(36-20-12-16-24-48(36)60(7)8)44-32-30-42(56-44)51(40-28-26-38(49)54-40)35-19-11-15-23-47(35)59(5)6/h9-32,53,56H,1-8H3/q+4/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-.
What are the key properties of dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium?
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium has a molecular weight of 859.27 g/mol, XLogP of 12.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium is sourced from PubChem (CID 136749684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).