methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate

C56H62N4O4 — CID 135424755

IUPACmethyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(/C=C/C(=O)OC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C56H62N4O4/c1-53(2,3)35-27-33(28-36(31-35)54(4,5)6)51-45-21-17-41(57-45)39(15-25-49(61)63-13)43-19-23-47(59-43)52(34-29-37(55(7,8)9)32-38(30-34)56(10,11)12)48-24-20-44(60-48)40(16-26-50(62)64-14)42-18-22-46(51)58-42/h15-32,57,60H,1-14H3/b25-15+,26-16+,41-39-,42-40-,43-39-,44-40-,51-45-,51-46-,52-47-,52-48-
InChIKeyNDJLRRLFFBIOHU-PMXGNZDGSA-N
MW855.14 g/mol
LogP13.55
Rot. Bonds6

About methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate

methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate (PubChem CID 135424755) has the molecular formula C56H62N4O4 and a molecular weight of 855.14 g/mol. Its IUPAC name is methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
PubChem CID135424755
Molecular FormulaC56H62N4O4
Molecular Weight855.14 g/mol
Exact Mass854.48
IUPAC Namemethyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(/C=C/C(=O)OC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C56H62N4O4/c1-53(2,3)35-27-33(28-36(31-35)54(4,5)6)51-45-21-17-41(57-45)39(15-25-49(61)63-13)43-19-23-47(59-43)52(34-29-37(55(7,8)9)32-38(30-34)56(10,11)12)48-24-20-44(60-48)40(16-26-50(62)64-14)42-18-22-46(51)58-42/h15-32,57,60H,1-14H3/b25-15+,26-16+,41-39-,42-40-,43-39-,44-40-,51-45-,51-46-,52-47-,52-48-
InChIKeyNDJLRRLFFBIOHU-PMXGNZDGSA-N
XLogP13.55
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
CID 11650908
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]-21,23-dihydroporphyrin
CID 135399612
[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate
CID 136672724
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate
CID 177449718
7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide
CID 136693201

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate (CID 135424755) is methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate is COC(=O)/C=C/c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(/C=C/C(=O)OC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate?
The InChIKey is NDJLRRLFFBIOHU-PMXGNZDGSA-N. The full InChI is InChI=1S/C56H62N4O4/c1-53(2,3)35-27-33(28-36(31-35)54(4,5)6)51-45-21-17-41(57-45)39(15-25-49(61)63-13)43-19-23-47(59-43)52(34-29-37(55(7,8)9)32-38(30-34)56(10,11)12)48-24-20-44(60-48)40(16-26-50(62)64-14)42-18-22-46(51)58-42/h15-32,57,60H,1-14H3/b25-15+,26-16+,41-39-,42-40-,43-39-,44-40-,51-45-,51-46-,52-47-,52-48-.
What are the key properties of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate?
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate has a molecular weight of 855.14 g/mol, XLogP of 13.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate is sourced from PubChem (CID 135424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).