4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide

C67H54N11O4+3 — CID 155141179

IUPAC4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(-c5c6nc(c(-c7cc[n+](C)cc7)c7ccc([nH]7)c(-c7cc[n+](C)cc7)c7nc(c(-c8cc[n+](C)cc8)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H51N11O4/c1-41(79)68-49-15-7-46(8-16-49)65(80)70-51-19-11-48(12-20-51)67(82)71-52-17-9-47(10-18-52)66(81)69-50-13-5-42(6-14-50)61-53-21-23-55(72-53)62(43-29-35-76(2)36-30-43)57-25-27-59(74-57)64(45-33-39-78(4)40-34-45)60-28-26-58(75-60)63(56-24-22-54(61)73-56)44-31-37-77(3)38-32-44/h5-40H,1-4H3,(H3-2,68,69,70,71,72,73,74,75,79,80,81,82)/p+3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeySIYWPDFRYQMIGV-WJVFOVLXSA-Q
MW1077.24 g/mol
LogP11.51
Rot. Bonds11

About 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide

4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide (PubChem CID 155141179) has the molecular formula C67H54N11O4+3 and a molecular weight of 1077.24 g/mol. Its IUPAC name is 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide
PubChem CID155141179
Molecular FormulaC67H54N11O4+3
Molecular Weight1077.24 g/mol
Exact Mass1076.43
IUPAC Name4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(-c5c6nc(c(-c7cc[n+](C)cc7)c7ccc([nH]7)c(-c7cc[n+](C)cc7)c7nc(c(-c8cc[n+](C)cc8)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H51N11O4/c1-41(79)68-49-15-7-46(8-16-49)65(80)70-51-19-11-48(12-20-51)67(82)71-52-17-9-47(10-18-52)66(81)69-50-13-5-42(6-14-50)61-53-21-23-55(72-53)62(43-29-35-76(2)36-30-43)57-25-27-59(74-57)64(45-33-39-78(4)40-34-45)60-28-26-58(75-60)63(56-24-22-54(61)73-56)44-31-37-77(3)38-32-44/h5-40H,1-4H3,(H3-2,68,69,70,71,72,73,74,75,79,80,81,82)/p+3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeySIYWPDFRYQMIGV-WJVFOVLXSA-Q
XLogP11.51
TPSA185.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.24
LogP ≤ 511.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide (CID 155141179) is 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(-c5c6nc(c(-c7cc[n+](C)cc7)c7ccc([nH]7)c(-c7cc[n+](C)cc7)c7nc(c(-c8cc[n+](C)cc8)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is SIYWPDFRYQMIGV-WJVFOVLXSA-Q. The full InChI is InChI=1S/C67H51N11O4/c1-41(79)68-49-15-7-46(8-16-49)65(80)70-51-19-11-48(12-20-51)67(82)71-52-17-9-47(10-18-52)66(81)69-50-13-5-42(6-14-50)61-53-21-23-55(72-53)62(43-29-35-76(2)36-30-43)57-25-27-59(74-57)64(45-33-39-78(4)40-34-45)60-28-26-58(75-60)63(56-24-22-54(61)73-56)44-31-37-77(3)38-32-44/h5-40H,1-4H3,(H3-2,68,69,70,71,72,73,74,75,79,80,81,82)/p+3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?
4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 1077.24 g/mol, XLogP of 11.51, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 155141179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).