[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate

C56H42N4O6 — CID 136908134

IUPAC[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H42N4O6/c1-32(2)54(61)64-39-18-12-36(13-19-39)51-44-26-24-42(57-44)50(35-10-8-7-9-11-35)43-25-27-45(58-43)52(37-14-20-40(21-15-37)65-55(62)33(3)4)47-29-31-49(60-47)53(48-30-28-46(51)59-48)38-16-22-41(23-17-38)66-56(63)34(5)6/h7-31,57,60H,1,3,5H2,2,4,6H3/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-
InChIKeySSSYJSRAEVDDOL-APYASCQISA-N
MW866.97 g/mol
LogP12.77
Rot. Bonds10

About [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate

[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 136908134) has the molecular formula C56H42N4O6 and a molecular weight of 866.97 g/mol. Its IUPAC name is [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
PubChem CID136908134
Molecular FormulaC56H42N4O6
Molecular Weight866.97 g/mol
Exact Mass866.31
IUPAC Name[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H42N4O6/c1-32(2)54(61)64-39-18-12-36(13-19-39)51-44-26-24-42(57-44)50(35-10-8-7-9-11-35)43-25-27-45(58-43)52(37-14-20-40(21-15-37)65-55(62)33(3)4)47-29-31-49(60-47)53(48-30-28-46(51)59-48)38-16-22-41(23-17-38)66-56(63)34(5)6/h7-31,57,60H,1,3,5H2,2,4,6H3/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-
InChIKeySSSYJSRAEVDDOL-APYASCQISA-N
XLogP12.77
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
S-[4-[15-(4-acetylsulfanylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 136717588
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate
CID 136803781

Frequently Asked Questions

What is the IUPAC name of [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate (CID 136908134) is [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)C(=C)C)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)C(=C)C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is SSSYJSRAEVDDOL-APYASCQISA-N. The full InChI is InChI=1S/C56H42N4O6/c1-32(2)54(61)64-39-18-12-36(13-19-39)51-44-26-24-42(57-44)50(35-10-8-7-9-11-35)43-25-27-45(58-43)52(37-14-20-40(21-15-37)65-55(62)33(3)4)47-29-31-49(60-47)53(48-30-28-46(51)59-48)38-16-22-41(23-17-38)66-56(63)34(5)6/h7-31,57,60H,1,3,5H2,2,4,6H3/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-.
What are the key properties of [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate?
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 866.97 g/mol, XLogP of 12.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 136908134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).