methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate

C59H44N8O2 — CID 165406352

IUPACmethyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)n7C)[nH]6)C=C5)cc2)=C3)cc1
InChIInChI=1S/C59H44N8O2/c1-59(2)34-47-32-53-39(27-54(66-53)57(37-11-13-38(14-12-37)58(68)69-4)52-25-20-43(63-52)29-41-16-18-46(61-41)33-55(59)65-47)10-7-35-5-8-36(9-6-35)56-50-24-19-42(62-50)28-40-15-17-44(60-40)30-48-22-23-49(67(48)3)31-45-21-26-51(56)64-45/h5-6,8-9,11-33,60-61,63H,34H2,1-4H3/b40-28-,41-29-,42-28-,43-29-,44-30-,45-31-,46-33-,47-32-,48-30-,49-31-,53-32-,55-33-,56-50-,56-51-,57-52-,57-54-
InChIKeyOEOUZYYWUWUMKA-GGNVETBVSA-N
MW897.05 g/mol
LogP12.53
Rot. Bonds3

About methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate

methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate (PubChem CID 165406352) has the molecular formula C59H44N8O2 and a molecular weight of 897.05 g/mol. Its IUPAC name is methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate
PubChem CID165406352
Molecular FormulaC59H44N8O2
Molecular Weight897.05 g/mol
Exact Mass896.36
IUPAC Namemethyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)n7C)[nH]6)C=C5)cc2)=C3)cc1
InChIInChI=1S/C59H44N8O2/c1-59(2)34-47-32-53-39(27-54(66-53)57(37-11-13-38(14-12-37)58(68)69-4)52-25-20-43(63-52)29-41-16-18-46(61-41)33-55(59)65-47)10-7-35-5-8-36(9-6-35)56-50-24-19-42(62-50)28-40-15-17-44(60-40)30-48-22-23-49(67(48)3)31-45-21-26-51(56)64-45/h5-6,8-9,11-33,60-61,63H,34H2,1-4H3/b40-28-,41-29-,42-28-,43-29-,44-30-,45-31-,46-33-,47-32-,48-30-,49-31-,53-32-,55-33-,56-50-,56-51-,57-52-,57-54-
InChIKeyOEOUZYYWUWUMKA-GGNVETBVSA-N
XLogP12.53
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 512.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin
CID 122205957
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 86093566
N-[(4-bromophenyl)methyl]-4-(24-methyl-23H-porphyrin-5-yl)benzamide
CID 165406315
10-bromo-3,3,13,13-tetramethyl-5,15-diphenyl-2,12,22,24-tetrahydroporphyrin;methyl 4-ethynylbenzoate;methyl 4-[2-(2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl)ethynyl]benzoate
CID 160980581
8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
CID 169180167
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
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 methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate (CID 165406352) is methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)n7C)[nH]6)C=C5)cc2)=C3)cc1.
What is the InChIKey of methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate?
The InChIKey is OEOUZYYWUWUMKA-GGNVETBVSA-N. The full InChI is InChI=1S/C59H44N8O2/c1-59(2)34-47-32-53-39(27-54(66-53)57(37-11-13-38(14-12-37)58(68)69-4)52-25-20-43(63-52)29-41-16-18-46(61-41)33-55(59)65-47)10-7-35-5-8-36(9-6-35)56-50-24-19-42(62-50)28-40-15-17-44(60-40)30-48-22-23-49(67(48)3)31-45-21-26-51(56)64-45/h5-6,8-9,11-33,60-61,63H,34H2,1-4H3/b40-28-,41-29-,42-28-,43-29-,44-30-,45-31-,46-33-,47-32-,48-30-,49-31-,53-32-,55-33-,56-50-,56-51-,57-52-,57-54-.
What are the key properties of methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate?
methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate has a molecular weight of 897.05 g/mol, XLogP of 12.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[13,13-dimethyl-8-[2-[4-(24-methyl-23H-porphyrin-5-yl)phenyl]ethynyl]-21,24-dihydro-12H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 165406352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).