4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide

C51H33F6N7O — CID 177430602

IUPAC4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide
SMILESO=C(CCCn1ccnc1)Nc1ccccc1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C51H33F6N7O/c52-29-8-3-9-30(53)46(29)49-38-18-16-36(59-38)45(28-7-1-2-14-35(28)63-44(65)15-6-25-64-26-24-58-27-64)37-17-19-39(60-37)50(47-31(54)10-4-11-32(47)55)41-21-23-43(62-41)51(42-22-20-40(49)61-42)48-33(56)12-5-13-34(48)57/h1-5,7-14,16-24,26-27,59,62H,6,15,25H2,(H,63,65)/b45-36-,45-37-,49-38+,49-40+,50-39+,50-41+,51-42+,51-43+
InChIKeyIABBFMFYXHWLDS-RFOASFTCSA-N
MW873.86 g/mol
LogP12.77
Rot. Bonds9

About 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide

4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide (PubChem CID 177430602) has the molecular formula C51H33F6N7O and a molecular weight of 873.86 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide
PubChem CID177430602
Molecular FormulaC51H33F6N7O
Molecular Weight873.86 g/mol
Exact Mass873.27
IUPAC Name4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide
SMILESO=C(CCCn1ccnc1)Nc1ccccc1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C51H33F6N7O/c52-29-8-3-9-30(53)46(29)49-38-18-16-36(59-38)45(28-7-1-2-14-35(28)63-44(65)15-6-25-64-26-24-58-27-64)37-17-19-39(60-37)50(47-31(54)10-4-11-32(47)55)41-21-23-43(62-41)51(42-22-20-40(49)61-42)48-33(56)12-5-13-34(48)57/h1-5,7-14,16-24,26-27,59,62H,6,15,25H2,(H,63,65)/b45-36-,45-37-,49-38+,49-40+,50-39+,50-41+,51-42+,51-43+
InChIKeyIABBFMFYXHWLDS-RFOASFTCSA-N
XLogP12.77
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.86
LogP ≤ 512.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide?
The IUPAC name of 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide (CID 177430602) is 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide?
The canonical SMILES for 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide is O=C(CCCn1ccnc1)Nc1ccccc1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc(c(-c4c(F)cccc4F)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide?
The InChIKey is IABBFMFYXHWLDS-RFOASFTCSA-N. The full InChI is InChI=1S/C51H33F6N7O/c52-29-8-3-9-30(53)46(29)49-38-18-16-36(59-38)45(28-7-1-2-14-35(28)63-44(65)15-6-25-64-26-24-58-27-64)37-17-19-39(60-37)50(47-31(54)10-4-11-32(47)55)41-21-23-43(62-41)51(42-22-20-40(49)61-42)48-33(56)12-5-13-34(48)57/h1-5,7-14,16-24,26-27,59,62H,6,15,25H2,(H,63,65)/b45-36-,45-37-,49-38+,49-40+,50-39+,50-41+,51-42+,51-43+.
What are the key properties of 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide?
4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide has a molecular weight of 873.86 g/mol, XLogP of 12.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]butanamide is sourced from PubChem (CID 177430602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).