15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C50H40BrIN4 — CID 10920069

IUPAC15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(Br)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(I)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H40BrIN4/c1-27-23-29(3)45(30(4)24-27)49-41-19-15-37(53-41)47(33-7-11-35(51)12-8-33)38-16-20-42(54-38)50(46-31(5)25-28(2)26-32(46)6)44-22-18-40(56-44)48(39-17-21-43(49)55-39)34-9-13-36(52)14-10-34/h7-26,55-56H,1-6H3/b47-37-,47-38-,48-39-,48-40-,49-41+,49-43+,50-42+,50-44+
InChIKeyDOJAYLLGGSRZQC-RKVFKSQOSA-N
MW903.71 g/mol
LogP14.54
Rot. Bonds4

About 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 10920069) has the molecular formula C50H40BrIN4 and a molecular weight of 903.71 g/mol. Its IUPAC name is 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
PubChem CID10920069
Molecular FormulaC50H40BrIN4
Molecular Weight903.71 g/mol
Exact Mass902.15
IUPAC Name15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(Br)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(I)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H40BrIN4/c1-27-23-29(3)45(30(4)24-27)49-41-19-15-37(53-41)47(33-7-11-35(51)12-8-33)38-16-20-42(54-38)50(46-31(5)25-28(2)26-32(46)6)44-22-18-40(56-44)48(39-17-21-43(49)55-39)34-9-13-36(52)14-10-34/h7-26,55-56H,1-6H3/b47-37-,47-38-,48-39-,48-40-,49-41+,49-43+,50-42+,50-44+
InChIKeyDOJAYLLGGSRZQC-RKVFKSQOSA-N
XLogP14.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.71
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 136693237
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 135427055
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
CID 16742094
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852

Frequently Asked Questions

What is the IUPAC name of 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 10920069) is 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4ccc(Br)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(I)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is DOJAYLLGGSRZQC-RKVFKSQOSA-N. The full InChI is InChI=1S/C50H40BrIN4/c1-27-23-29(3)45(30(4)24-27)49-41-19-15-37(53-41)47(33-7-11-35(51)12-8-33)38-16-20-42(54-38)50(46-31(5)25-28(2)26-32(46)6)44-22-18-40(56-44)48(39-17-21-43(49)55-39)34-9-13-36(52)14-10-34/h7-26,55-56H,1-6H3/b47-37-,47-38-,48-39-,48-40-,49-41+,49-43+,50-42+,50-44+.
What are the key properties of 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 903.71 g/mol, XLogP of 14.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).