[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate

C54H62N4O4 — CID 136672724

IUPAC[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate
SMILESCCC(=O)Oc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(OC(=O)CC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C54H62N4O4/c1-15-45(59)61-49-41-21-17-37(55-41)47(31-25-33(51(3,4)5)29-34(26-31)52(6,7)8)39-19-23-43(57-39)50(62-46(60)16-2)44-24-20-40(58-44)48(38-18-22-42(49)56-38)32-27-35(53(9,10)11)30-36(28-32)54(12,13)14/h17-30,55,58H,15-16H2,1-14H3/b47-37-,47-39-,48-38-,48-40-,49-41+,49-42+,50-43+,50-44+
InChIKeyTVVXCLJKTOEKFY-PYNGFMHJSA-N
MW831.11 g/mol
LogP13.81
Rot. Bonds6

About [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate

[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate (PubChem CID 136672724) has the molecular formula C54H62N4O4 and a molecular weight of 831.11 g/mol. Its IUPAC name is [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate.

Molecular Properties

Compound Name[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate
PubChem CID136672724
Molecular FormulaC54H62N4O4
Molecular Weight831.11 g/mol
Exact Mass830.48
IUPAC Name[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate
SMILESCCC(=O)Oc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(OC(=O)CC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C54H62N4O4/c1-15-45(59)61-49-41-21-17-37(55-41)47(31-25-33(51(3,4)5)29-34(26-31)52(6,7)8)39-19-23-43(57-39)50(62-46(60)16-2)44-24-20-40(58-44)48(38-18-22-42(49)56-38)32-27-35(53(9,10)11)30-36(28-32)54(12,13)14/h17-30,55,58H,15-16H2,1-14H3/b47-37-,47-39-,48-38-,48-40-,49-41+,49-42+,50-43+,50-44+
InChIKeyTVVXCLJKTOEKFY-PYNGFMHJSA-N
XLogP13.81
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.11
LogP ≤ 513.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate with MolForge

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Related Compounds

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-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
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
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
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 135407807
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
methyl-octyl-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]sulfanium
CID 136835073

Frequently Asked Questions

What is the IUPAC name of [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate?
The IUPAC name of [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate (CID 136672724) is [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate.
What is the SMILES notation for [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate?
The canonical SMILES for [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate is CCC(=O)Oc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(OC(=O)CC)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 [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate?
The InChIKey is TVVXCLJKTOEKFY-PYNGFMHJSA-N. The full InChI is InChI=1S/C54H62N4O4/c1-15-45(59)61-49-41-21-17-37(55-41)47(31-25-33(51(3,4)5)29-34(26-31)52(6,7)8)39-19-23-43(57-39)50(62-46(60)16-2)44-24-20-40(58-44)48(38-18-22-42(49)56-38)32-27-35(53(9,10)11)30-36(28-32)54(12,13)14/h17-30,55,58H,15-16H2,1-14H3/b47-37-,47-39-,48-38-,48-40-,49-41+,49-42+,50-43+,50-44+.
What are the key properties of [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate?
[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate has a molecular weight of 831.11 g/mol, XLogP of 13.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate is sourced from PubChem (CID 136672724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).