[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate

C63H48N4O3 — CID 137136077

IUPAC[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)[C@H](C)c5cccc(C(=O)c6ccccc6)c5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C63H48N4O3/c1-38-13-19-42(20-14-38)58-50-29-31-52(64-50)59(43-21-15-39(2)16-22-43)54-33-35-56(66-54)61(57-36-34-55(67-57)60(53-32-30-51(58)65-53)44-23-17-40(3)18-24-44)45-25-27-49(28-26-45)70-63(69)41(4)47-11-8-12-48(37-47)62(68)46-9-6-5-7-10-46/h5-37,41,64,67H,1-4H3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-/t41-/m1/s1
InChIKeyWFMSBELAMBQFCK-CQZGKSCYSA-N
MW909.10 g/mol
LogP15.19
Rot. Bonds9

About [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate

[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate (PubChem CID 137136077) has the molecular formula C63H48N4O3 and a molecular weight of 909.10 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate
PubChem CID137136077
Molecular FormulaC63H48N4O3
Molecular Weight909.10 g/mol
Exact Mass908.37
IUPAC Name[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)[C@H](C)c5cccc(C(=O)c6ccccc6)c5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C63H48N4O3/c1-38-13-19-42(20-14-38)58-50-29-31-52(64-50)59(43-21-15-39(2)16-22-43)54-33-35-56(66-54)61(57-36-34-55(67-57)60(53-32-30-51(58)65-53)44-23-17-40(3)18-24-44)45-25-27-49(28-26-45)70-63(69)41(4)47-11-8-12-48(37-47)62(68)46-9-6-5-7-10-46/h5-37,41,64,67H,1-4H3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-/t41-/m1/s1
InChIKeyWFMSBELAMBQFCK-CQZGKSCYSA-N
XLogP15.19
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.10
LogP ≤ 515.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 136908134
[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea
CID 177436107
5-(4-fluoro-3-methylphenyl)-10-(4-methoxyphenyl)-15-(4-methylphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 135447688
[3-[2-(3-benzoylphenyl)propanoyloxy]-5-[(E)-2-[4-[2-(3-benzoylphenyl)propanoyloxy]phenyl]ethenyl]phenyl] 2-(3-acetylphenyl)propanoate
CID 89023163

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate?
The IUPAC name of [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate (CID 137136077) is [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)[C@H](C)c5cccc(C(=O)c6ccccc6)c5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate?
The InChIKey is WFMSBELAMBQFCK-CQZGKSCYSA-N. The full InChI is InChI=1S/C63H48N4O3/c1-38-13-19-42(20-14-38)58-50-29-31-52(64-50)59(43-21-15-39(2)16-22-43)54-33-35-56(66-54)61(57-36-34-55(67-57)60(53-32-30-51(58)65-53)44-23-17-40(3)18-24-44)45-25-27-49(28-26-45)70-63(69)41(4)47-11-8-12-48(37-47)62(68)46-9-6-5-7-10-46/h5-37,41,64,67H,1-4H3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-/t41-/m1/s1.
What are the key properties of [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate?
[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate has a molecular weight of 909.10 g/mol, XLogP of 15.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] (2R)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 137136077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).