1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone

C52H58N4O2 — CID 136731640

IUPAC1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=Cc2nc1cc1ccc([nH]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3[nH]c(cc3C(C)=O)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C52H58N4O2/c1-29(57)39-27-45-48(32-21-35(51(9,10)11)24-36(22-32)52(12,13)14)46-28-40(30(2)58)44(56-46)26-38-16-18-42(54-38)47(41-17-15-37(53-41)25-43(39)55-45)31-19-33(49(3,4)5)23-34(20-31)50(6,7)8/h15-28,53,56H,1-14H3/b37-25-,38-26-,43-25-,44-26-,47-41-,47-42-,48-45-,48-46-
InChIKeyUPIOFQJUNLXQIF-AZZISLPMSA-N
MW771.06 g/mol
LogP13.34
Rot. Bonds4

About 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone

1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone (PubChem CID 136731640) has the molecular formula C52H58N4O2 and a molecular weight of 771.06 g/mol. Its IUPAC name is 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone
PubChem CID136731640
Molecular FormulaC52H58N4O2
Molecular Weight771.06 g/mol
Exact Mass770.46
IUPAC Name1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone
SMILESCC(=O)C1=Cc2nc1cc1ccc([nH]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3[nH]c(cc3C(C)=O)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C52H58N4O2/c1-29(57)39-27-45-48(32-21-35(51(9,10)11)24-36(22-32)52(12,13)14)46-28-40(30(2)58)44(56-46)26-38-16-18-42(54-38)47(41-17-15-37(53-41)25-43(39)55-45)31-19-33(49(3,4)5)23-34(20-31)50(6,7)8/h15-28,53,56H,1-14H3/b37-25-,38-26-,43-25-,44-26-,47-41-,47-42-,48-45-,48-46-
InChIKeyUPIOFQJUNLXQIF-AZZISLPMSA-N
XLogP13.34
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 136825623
6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102303740
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione
CID 136707692
9,19-bis(3,5-ditert-butylphenyl)-3,4-diphenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),3,5(26),7,9,11,13(25),14,16,18,20-dodecaene
CID 135605591
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione
CID 136765107
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783

Frequently Asked Questions

What is the IUPAC name of 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone?
The IUPAC name of 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone (CID 136731640) is 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone.
What is the SMILES notation for 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone?
The canonical SMILES for 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone is CC(=O)C1=Cc2nc1cc1ccc([nH]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3[nH]c(cc3C(C)=O)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.
What is the InChIKey of 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone?
The InChIKey is UPIOFQJUNLXQIF-AZZISLPMSA-N. The full InChI is InChI=1S/C52H58N4O2/c1-29(57)39-27-45-48(32-21-35(51(9,10)11)24-36(22-32)52(12,13)14)46-28-40(30(2)58)44(56-46)26-38-16-18-42(54-38)47(41-17-15-37(53-41)25-43(39)55-45)31-19-33(49(3,4)5)23-34(20-31)50(6,7)8/h15-28,53,56H,1-14H3/b37-25-,38-26-,43-25-,44-26-,47-41-,47-42-,48-45-,48-46-.
What are the key properties of 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone?
1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone has a molecular weight of 771.06 g/mol, XLogP of 13.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone is sourced from PubChem (CID 136731640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).