4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

C49H42N6O — CID 136805827

IUPAC4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(-c4nccn4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C49H42N6O/c1-27-22-29(3)43(30(4)23-27)46-37-14-12-35(51-37)45(34-10-8-33(26-56)9-11-34)36-13-15-38(52-36)47(44-31(5)24-28(2)25-32(44)6)40-17-19-42(54-40)48(41-18-16-39(46)53-41)49-50-20-21-55(49)7/h8-26,51,54H,1-7H3/b45-35-,45-36-,46-37+,46-39+,47-38+,47-40+,48-41+,48-42+
InChIKeyXICWZFUXKDNXJY-OJQSIJCKSA-N
MW730.92 g/mol
LogP11.72
Rot. Bonds5

About 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde

4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 136805827) has the molecular formula C49H42N6O and a molecular weight of 730.92 g/mol. Its IUPAC name is 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
PubChem CID136805827
Molecular FormulaC49H42N6O
Molecular Weight730.92 g/mol
Exact Mass730.34
IUPAC Name4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
SMILESCc1cc(C)c(-c2c3nc(c(-c4nccn4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C49H42N6O/c1-27-22-29(3)43(30(4)23-27)46-37-14-12-35(51-37)45(34-10-8-33(26-56)9-11-34)36-13-15-38(52-36)47(44-31(5)24-28(2)25-32(44)6)40-17-19-42(54-40)48(41-18-16-39(46)53-41)49-50-20-21-55(49)7/h8-26,51,54H,1-7H3/b45-35-,45-36-,46-37+,46-39+,47-38+,47-40+,48-41+,48-42+
InChIKeyXICWZFUXKDNXJY-OJQSIJCKSA-N
XLogP11.72
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 135964269
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136915978
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[15-(4-acetylphenyl)-10,20-bis(4-formylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 146390062
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 135489289
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
CID 136824553
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
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
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543

Frequently Asked Questions

What is the IUPAC name of 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The IUPAC name of 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 136805827) is 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The canonical SMILES for 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is Cc1cc(C)c(-c2c3nc(c(-c4nccn4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
The InChIKey is XICWZFUXKDNXJY-OJQSIJCKSA-N. The full InChI is InChI=1S/C49H42N6O/c1-27-22-29(3)43(30(4)23-27)46-37-14-12-35(51-37)45(34-10-8-33(26-56)9-11-34)36-13-15-38(52-36)47(44-31(5)24-28(2)25-32(44)6)40-17-19-42(54-40)48(41-18-16-39(46)53-41)49-50-20-21-55(49)7/h8-26,51,54H,1-7H3/b45-35-,45-36-,46-37+,46-39+,47-38+,47-40+,48-41+,48-42+.
What are the key properties of 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde?
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 730.92 g/mol, XLogP of 11.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 136805827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).