trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide

C50H46I2N6O2 — CID 11766527

IUPACtrimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide
SMILESC[N+](C)(C)c1cccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6cccc([N+](C)(C)C)c6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)c1.[I-].[I-]
InChIInChI=1S/C50H46N6O2.2HI/c1-55(2,3)39-9-7-11-43(31-39)57-41-21-13-33(14-22-41)49-45-25-17-35(51-45)29-37-19-27-47(53-37)50(48-28-20-38(54-48)30-36-18-26-46(49)52-36)34-15-23-42(24-16-34)58-44-12-8-10-40(32-44)56(4,5)6;;/h7-32,51-52H,1-6H3;2*1H/q+2;;/p-2/b35-29-,36-30-,37-29-,38-30-,49-45-,49-46-,50-47-,50-48-;;
InChIKeyRHVJANOBHHLNIJ-JPDDOSBNSA-L
MW1016.77 g/mol
LogP5.98
Rot. Bonds8

About trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide

trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide (PubChem CID 11766527) has the molecular formula C50H46I2N6O2 and a molecular weight of 1016.77 g/mol. Its IUPAC name is trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide
PubChem CID11766527
Molecular FormulaC50H46I2N6O2
Molecular Weight1016.77 g/mol
Exact Mass1016.18
IUPAC Nametrimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide
SMILESC[N+](C)(C)c1cccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6cccc([N+](C)(C)C)c6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)c1.[I-].[I-]
InChIInChI=1S/C50H46N6O2.2HI/c1-55(2,3)39-9-7-11-43(31-39)57-41-21-13-33(14-22-41)49-45-25-17-35(51-45)29-37-19-27-47(53-37)50(48-28-20-38(54-48)30-36-18-26-46(49)52-36)34-15-23-42(24-16-34)58-44-12-8-10-40(32-44)56(4,5)6;;/h7-32,51-52H,1-6H3;2*1H/q+2;;/p-2/b35-29-,36-30-,37-29-,38-30-,49-45-,49-46-,50-47-,50-48-;;
InChIKeyRHVJANOBHHLNIJ-JPDDOSBNSA-L
XLogP5.98
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.77
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
CID 163359228
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethylsulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]azanium diiodide
CID 135475461
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide (CID 11766527) is trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide is C[N+](C)(C)c1cccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6cccc([N+](C)(C)C)c6)cc5)c5ccc(cc6nc3C=C6)[nH]5)C=C4)cc2)c1.[I-].[I-].
What is the InChIKey of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide?
The InChIKey is RHVJANOBHHLNIJ-JPDDOSBNSA-L. The full InChI is InChI=1S/C50H46N6O2.2HI/c1-55(2,3)39-9-7-11-43(31-39)57-41-21-13-33(14-22-41)49-45-25-17-35(51-45)29-37-19-27-47(53-37)50(48-28-20-38(54-48)30-36-18-26-46(49)52-36)34-15-23-42(24-16-34)58-44-12-8-10-40(32-44)56(4,5)6;;/h7-32,51-52H,1-6H3;2*1H/q+2;;/p-2/b35-29-,36-30-,37-29-,38-30-,49-45-,49-46-,50-47-,50-48-;;.
What are the key properties of trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide?
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide has a molecular weight of 1016.77 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide is sourced from PubChem (CID 11766527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).