8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C51H43BrN8O — CID 169180167

IUPAC8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3cc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C51H43BrN8O/c1-50(2)26-38-23-43-39(21-36(57-43)24-46-51(3,4)27-44(60-46)49(61-5)48-40(52)22-37(59-48)25-45(50)58-38)28-6-8-29(9-7-28)47-41-16-14-34(55-41)19-32-12-10-30(53-32)18-31-11-13-33(54-31)20-35-15-17-42(47)56-35/h6-25,53,56-57,59H,26-27H2,1-5H3/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-24-,37-25-,38-23-,43-23-,45-25-,46-24-,47-41-,47-42-,49-44+,49-48+
InChIKeyVLZJQYHZJSGYOP-SIDGDTJTSA-N
MW863.86 g/mol
LogP12.43
Rot. Bonds3

About 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 169180167) has the molecular formula C51H43BrN8O and a molecular weight of 863.86 g/mol. Its IUPAC name is 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID169180167
Molecular FormulaC51H43BrN8O
Molecular Weight863.86 g/mol
Exact Mass862.27
IUPAC Name8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3cc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C51H43BrN8O/c1-50(2)26-38-23-43-39(21-36(57-43)24-46-51(3,4)27-44(60-46)49(61-5)48-40(52)22-37(59-48)25-45(50)58-38)28-6-8-29(9-7-28)47-41-16-14-34(55-41)19-32-12-10-30(53-32)18-31-11-13-33(54-31)20-35-15-17-42(47)56-35/h6-25,53,56-57,59H,26-27H2,1-5H3/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-24-,37-25-,38-23-,43-23-,45-25-,46-24-,47-41-,47-42-,49-44+,49-48+
InChIKeyVLZJQYHZJSGYOP-SIDGDTJTSA-N
XLogP12.43
TPSA123.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.86
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin with MolForge

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Related Compounds

methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite
CID 142365677
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
CID 16741319
methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
CID 177273249
4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide
CID 177045487
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
4-(10,20-diphenyl-21,23-dihydroporphyrin-2-yl)phenol
CID 151835088
10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
CID 90327574
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide
CID 169180170

Frequently Asked Questions

What is the IUPAC name of 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 169180167) is 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3cc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2.
What is the InChIKey of 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is VLZJQYHZJSGYOP-SIDGDTJTSA-N. The full InChI is InChI=1S/C51H43BrN8O/c1-50(2)26-38-23-43-39(21-36(57-43)24-46-51(3,4)27-44(60-46)49(61-5)48-40(52)22-37(59-48)25-45(50)58-38)28-6-8-29(9-7-28)47-41-16-14-34(55-41)19-32-12-10-30(53-32)18-31-11-13-33(54-31)20-35-15-17-42(47)56-35/h6-25,53,56-57,59H,26-27H2,1-5H3/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-24-,37-25-,38-23-,43-23-,45-25-,46-24-,47-41-,47-42-,49-44+,49-48+.
What are the key properties of 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 863.86 g/mol, XLogP of 12.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 169180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).