[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate

C47H29Cl3N4O2 — CID 136803781

IUPAC[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H29Cl3N4O2/c1-2-43(55)56-34-17-9-30(10-18-34)47-41-25-23-39(53-41)45(28-5-13-32(49)14-6-28)37-21-19-35(51-37)44(27-3-11-31(48)12-4-27)36-20-22-38(52-36)46(40-24-26-42(47)54-40)29-7-15-33(50)16-8-29/h2-26,51,54H,1H2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-
InChIKeyCNILZBZMWHLHBB-PKUICKBVSA-N
MW788.13 g/mol
LogP13.38
Rot. Bonds6

About [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate

[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate (PubChem CID 136803781) has the molecular formula C47H29Cl3N4O2 and a molecular weight of 788.13 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate
PubChem CID136803781
Molecular FormulaC47H29Cl3N4O2
Molecular Weight788.13 g/mol
Exact Mass786.14
IUPAC Name[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H29Cl3N4O2/c1-2-43(55)56-34-17-9-30(10-18-34)47-41-25-23-39(53-41)45(28-5-13-32(49)14-6-28)37-21-19-35(51-37)44(27-3-11-31(48)12-4-27)36-20-22-38(52-36)46(40-24-26-42(47)54-40)29-7-15-33(50)16-8-29/h2-26,51,54H,1H2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-
InChIKeyCNILZBZMWHLHBB-PKUICKBVSA-N
XLogP13.38
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.13
LogP ≤ 513.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate with MolForge

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Related Compounds

copper;[4-[10,15,20-tris[4-(2-methylprop-2-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 175936058
copper;4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175008074
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 136908134
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate
CID 163574925
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
[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
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
N-(4-chlorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-amine
CID 135909496

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate?
The IUPAC name of [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate (CID 136803781) is [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate?
The InChIKey is CNILZBZMWHLHBB-PKUICKBVSA-N. The full InChI is InChI=1S/C47H29Cl3N4O2/c1-2-43(55)56-34-17-9-30(10-18-34)47-41-25-23-39(53-41)45(28-5-13-32(49)14-6-28)37-21-19-35(51-37)44(27-3-11-31(48)12-4-27)36-20-22-38(52-36)46(40-24-26-42(47)54-40)29-7-15-33(50)16-8-29/h2-26,51,54H,1H2/b44-35-,44-36-,45-37-,45-39-,46-38-,46-40-,47-41-,47-42-.
What are the key properties of [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate?
[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate has a molecular weight of 788.13 g/mol, XLogP of 13.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 136803781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).