copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide

C60H60CuN12O4 — CID 59185011

IUPACcopper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)N(CC)CC)cn4)c4ccc([n-]4)c(-c4ccc(C(=O)N(CC)CC)cn4)c4nc(c(-c5ccc(C(=O)N(CC)CC)cn5)c5ccc2[n-]5)C=C4)C=C3)nc1.[Cu+2]
InChIInChI=1S/C60H61N12O4.Cu/c1-9-69(10-2)57(73)37-17-21-41(61-33-37)53-45-25-27-47(65-45)54(42-22-18-38(34-62-42)58(74)70(11-3)12-4)49-29-31-51(67-49)56(44-24-20-40(36-64-44)60(76)72(15-7)16-8)52-32-30-50(68-52)55(48-28-26-46(53)66-48)43-23-19-39(35-63-43)59(75)71(13-5)14-6;/h17-36H,9-16H2,1-8H3,(H-,61,62,63,64,65,66,67,68,73,74,75,76);/q-1;+2/p-1/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;
InChIKeyIYYZBZKMYSZZME-YUTFXDKVSA-M
MW1076.77 g/mol
LogP10.09
Rot. Bonds16

About copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide

copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide (PubChem CID 59185011) has the molecular formula C60H60CuN12O4 and a molecular weight of 1076.77 g/mol. Its IUPAC name is copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Namecopper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide
PubChem CID59185011
Molecular FormulaC60H60CuN12O4
Molecular Weight1076.77 g/mol
Exact Mass1075.42
IUPAC Namecopper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)N(CC)CC)cn4)c4ccc([n-]4)c(-c4ccc(C(=O)N(CC)CC)cn4)c4nc(c(-c5ccc(C(=O)N(CC)CC)cn5)c5ccc2[n-]5)C=C4)C=C3)nc1.[Cu+2]
InChIInChI=1S/C60H61N12O4.Cu/c1-9-69(10-2)57(73)37-17-21-41(61-33-37)53-45-25-27-47(65-45)54(42-22-18-38(34-62-42)58(74)70(11-3)12-4)49-29-31-51(67-49)56(44-24-20-40(36-64-44)60(76)72(15-7)16-8)52-32-30-50(68-52)55(48-28-26-46(53)66-48)43-23-19-39(35-63-43)59(75)71(13-5)14-6;/h17-36H,9-16H2,1-8H3,(H-,61,62,63,64,65,66,67,68,73,74,75,76);/q-1;+2/p-1/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;
InChIKeyIYYZBZKMYSZZME-YUTFXDKVSA-M
XLogP10.09
TPSA186.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.77
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide?
The IUPAC name of copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide (CID 59185011) is copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide?
The canonical SMILES for copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide is CCN(CC)C(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)N(CC)CC)cn4)c4ccc([n-]4)c(-c4ccc(C(=O)N(CC)CC)cn4)c4nc(c(-c5ccc(C(=O)N(CC)CC)cn5)c5ccc2[n-]5)C=C4)C=C3)nc1.[Cu+2].
What is the InChIKey of copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide?
The InChIKey is IYYZBZKMYSZZME-YUTFXDKVSA-M. The full InChI is InChI=1S/C60H61N12O4.Cu/c1-9-69(10-2)57(73)37-17-21-41(61-33-37)53-45-25-27-47(65-45)54(42-22-18-38(34-62-42)58(74)70(11-3)12-4)49-29-31-51(67-49)56(44-24-20-40(36-64-44)60(76)72(15-7)16-8)52-32-30-50(68-52)55(48-28-26-46(53)66-48)43-23-19-39(35-63-43)59(75)71(13-5)14-6;/h17-36H,9-16H2,1-8H3,(H-,61,62,63,64,65,66,67,68,73,74,75,76);/q-1;+2/p-1/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;.
What are the key properties of copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide?
copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide has a molecular weight of 1076.77 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59185011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).