N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide

C72H54N12O4 — CID 87479546

IUPACN-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1)c1ccccc1-c1c2nc(c(-c3ccccc3N(C)C(=O)c3cccnc3)c3ccc([nH]3)c(-c3ccccc3N(C)C(=O)c3cccnc3)c3nc(c(-c4ccccc4N(C)C(=O)c4cccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H54N12O4/c1-81(69(85)45-17-13-37-73-41-45)61-25-9-5-21-49(61)65-53-29-31-55(77-53)66(50-22-6-10-26-62(50)82(2)70(86)46-18-14-38-74-42-46)57-33-35-59(79-57)68(52-24-8-12-28-64(52)84(4)72(88)48-20-16-40-76-44-48)60-36-34-58(80-60)67(56-32-30-54(65)78-56)51-23-7-11-27-63(51)83(3)71(87)47-19-15-39-75-43-47/h5-44,77,80H,1-4H3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-
InChIKeyNWRPAQJCICNXRQ-KHOQMCAJSA-N
MW1151.30 g/mol
LogP14.01
Rot. Bonds12

About N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide

N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide (PubChem CID 87479546) has the molecular formula C72H54N12O4 and a molecular weight of 1151.30 g/mol. Its IUPAC name is N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide
PubChem CID87479546
Molecular FormulaC72H54N12O4
Molecular Weight1151.30 g/mol
Exact Mass1150.44
IUPAC NameN-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1)c1ccccc1-c1c2nc(c(-c3ccccc3N(C)C(=O)c3cccnc3)c3ccc([nH]3)c(-c3ccccc3N(C)C(=O)c3cccnc3)c3nc(c(-c4ccccc4N(C)C(=O)c4cccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H54N12O4/c1-81(69(85)45-17-13-37-73-41-45)61-25-9-5-21-49(61)65-53-29-31-55(77-53)66(50-22-6-10-26-62(50)82(2)70(86)46-18-14-38-74-42-46)57-33-35-59(79-57)68(52-24-8-12-28-64(52)84(4)72(88)48-20-16-40-76-44-48)60-36-34-58(80-60)67(56-32-30-54(65)78-56)51-23-7-11-27-63(51)83(3)71(87)47-19-15-39-75-43-47/h5-44,77,80H,1-4H3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-
InChIKeyNWRPAQJCICNXRQ-KHOQMCAJSA-N
XLogP14.01
TPSA190.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.30
LogP ≤ 514.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide (CID 87479546) is N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide is CN(C(=O)c1cccnc1)c1ccccc1-c1c2nc(c(-c3ccccc3N(C)C(=O)c3cccnc3)c3ccc([nH]3)c(-c3ccccc3N(C)C(=O)c3cccnc3)c3nc(c(-c4ccccc4N(C)C(=O)c4cccnc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is NWRPAQJCICNXRQ-KHOQMCAJSA-N. The full InChI is InChI=1S/C72H54N12O4/c1-81(69(85)45-17-13-37-73-41-45)61-25-9-5-21-49(61)65-53-29-31-55(77-53)66(50-22-6-10-26-62(50)82(2)70(86)46-18-14-38-74-42-46)57-33-35-59(79-57)68(52-24-8-12-28-64(52)84(4)72(88)48-20-16-40-76-44-48)60-36-34-58(80-60)67(56-32-30-54(65)78-56)51-23-7-11-27-63(51)83(3)71(87)47-19-15-39-75-43-47/h5-44,77,80H,1-4H3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-.
What are the key properties of N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide?
N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 1151.30 g/mol, XLogP of 14.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).