[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium

C84H86N7O7+3 — CID 57470761

IUPAC[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium
SMILESCCCCCCC(CCC)Oc1ccc(-c2c3nc(c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4nc(c(-c5ccc(C(=O)Oc6ccc([N+](C)(C)C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H85N7O7/c1-12-14-15-16-18-65(17-13-2)95-66-39-31-58(32-40-66)81-76-53-51-74(87-76)79(56-21-27-60(28-22-56)83(93)97-68-43-35-63(36-44-68)90(6,7)8)72-49-47-70(85-72)78(55-19-25-59(26-20-55)82(92)96-67-41-33-62(34-42-67)89(3,4)5)71-48-50-73(86-71)80(75-52-54-77(81)88-75)57-23-29-61(30-24-57)84(94)98-69-45-37-64(38-46-69)91(9,10)11/h19-54,65H,12-18H2,1-11H3,(H-,85,86,87,88,92,93,94)/q+2/p+1/b78-70-,78-71-,79-72-,79-74-,80-73-,80-75-,81-76-,81-77-
InChIKeyBKRSNFFSUICGJX-XJXKJZIPSA-O
MW1305.65 g/mol
LogP19.09
Rot. Bonds22

About [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium

[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium (PubChem CID 57470761) has the molecular formula C84H86N7O7+3 and a molecular weight of 1305.65 g/mol. Its IUPAC name is [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium
PubChem CID57470761
Molecular FormulaC84H86N7O7+3
Molecular Weight1305.65 g/mol
Exact Mass1304.66
IUPAC Name[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium
SMILESCCCCCCC(CCC)Oc1ccc(-c2c3nc(c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4nc(c(-c5ccc(C(=O)Oc6ccc([N+](C)(C)C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H85N7O7/c1-12-14-15-16-18-65(17-13-2)95-66-39-31-58(32-40-66)81-76-53-51-74(87-76)79(56-21-27-60(28-22-56)83(93)97-68-43-35-63(36-44-68)90(6,7)8)72-49-47-70(85-72)78(55-19-25-59(26-20-55)82(92)96-67-41-33-62(34-42-67)89(3,4)5)71-48-50-73(86-71)80(75-52-54-77(81)88-75)57-23-29-61(30-24-57)84(94)98-69-45-37-64(38-46-69)91(9,10)11/h19-54,65H,12-18H2,1-11H3,(H-,85,86,87,88,92,93,94)/q+2/p+1/b78-70-,78-71-,79-72-,79-74-,80-73-,80-75-,81-76-,81-77-
InChIKeyBKRSNFFSUICGJX-XJXKJZIPSA-O
XLogP19.09
TPSA145.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.65
LogP ≤ 519.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium?
The IUPAC name of [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium (CID 57470761) is [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium.
What is the SMILES notation for [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium?
The canonical SMILES for [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium is CCCCCCC(CCC)Oc1ccc(-c2c3nc(c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)Oc5ccc([N+](C)(C)C)cc5)cc4)c4nc(c(-c5ccc(C(=O)Oc6ccc([N+](C)(C)C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium?
The InChIKey is BKRSNFFSUICGJX-XJXKJZIPSA-O. The full InChI is InChI=1S/C84H85N7O7/c1-12-14-15-16-18-65(17-13-2)95-66-39-31-58(32-40-66)81-76-53-51-74(87-76)79(56-21-27-60(28-22-56)83(93)97-68-43-35-63(36-44-68)90(6,7)8)72-49-47-70(85-72)78(55-19-25-59(26-20-55)82(92)96-67-41-33-62(34-42-67)89(3,4)5)71-48-50-73(86-71)80(75-52-54-77(81)88-75)57-23-29-61(30-24-57)84(94)98-69-45-37-64(38-46-69)91(9,10)11/h19-54,65H,12-18H2,1-11H3,(H-,85,86,87,88,92,93,94)/q+2/p+1/b78-70-,78-71-,79-72-,79-74-,80-73-,80-75-,81-76-,81-77-.
What are the key properties of [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium?
[4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium has a molecular weight of 1305.65 g/mol, XLogP of 19.09, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[10-(4-decan-4-yloxyphenyl)-15,20-bis[4-[4-(trimethylazaniumyl)phenoxy]carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]oxyphenyl]-trimethylazanium is sourced from PubChem (CID 57470761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).