N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide

C108H154N8O4 — CID 136826487

IUPACN-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C108H154N8O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-101(117)109-89-69-61-85(62-70-89)105-93-77-79-95(113-93)106(86-63-71-90(72-64-86)110-102(118)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(115-97)108(88-67-75-92(76-68-88)112-104(120)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(116-100)107(96-80-78-94(105)114-96)87-65-73-91(74-66-87)111-103(119)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60H2,1-4H3,(H,109,117)(H,110,118)(H,111,119)(H,112,120)/b105-93-,105-94-,106-95-,106-97-,107-96-,107-98-,108-99-,108-100-
InChIKeyLGYXAFSXISCLJS-BWIXMMMZSA-N
MW1628.47 g/mol
LogP33.00
Rot. Bonds64

About N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide

N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide (PubChem CID 136826487) has the molecular formula C108H154N8O4 and a molecular weight of 1628.47 g/mol. Its IUPAC name is N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide.

Molecular Properties

Compound NameN-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
PubChem CID136826487
Molecular FormulaC108H154N8O4
Molecular Weight1628.47 g/mol
Exact Mass1627.21
IUPAC NameN-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C108H154N8O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-101(117)109-89-69-61-85(62-70-89)105-93-77-79-95(113-93)106(86-63-71-90(72-64-86)110-102(118)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(115-97)108(88-67-75-92(76-68-88)112-104(120)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(116-100)107(96-80-78-94(105)114-96)87-65-73-91(74-66-87)111-103(119)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60H2,1-4H3,(H,109,117)(H,110,118)(H,111,119)(H,112,120)/b105-93-,105-94-,106-95-,106-97-,107-96-,107-98-,108-99-,108-100-
InChIKeyLGYXAFSXISCLJS-BWIXMMMZSA-N
XLogP33.00
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.47
LogP ≤ 533.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
8-amino-N-[4-[10,15,20-tris[4-(8-aminooctanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 135542396
4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid
CID 102386285
7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide
CID 136693201
4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
CID 10887120
5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide
CID 101073407
N-(10,20-diphenyl-23,24-dihydroporphyrin-5-yl)hexanamide
CID 11467287
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-[[3-oxo-3-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propyl]disulfanyl]-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
CID 101029038
2-amino-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]acetamide
CID 136884117
4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)
CID 139252173

Frequently Asked Questions

What is the IUPAC name of N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide?
The IUPAC name of N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide (CID 136826487) is N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide.
What is the SMILES notation for N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide?
The canonical SMILES for N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)CCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide?
The InChIKey is LGYXAFSXISCLJS-BWIXMMMZSA-N. The full InChI is InChI=1S/C108H154N8O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-101(117)109-89-69-61-85(62-70-89)105-93-77-79-95(113-93)106(86-63-71-90(72-64-86)110-102(118)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(115-97)108(88-67-75-92(76-68-88)112-104(120)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(116-100)107(96-80-78-94(105)114-96)87-65-73-91(74-66-87)111-103(119)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60H2,1-4H3,(H,109,117)(H,110,118)(H,111,119)(H,112,120)/b105-93-,105-94-,106-95-,106-97-,107-96-,107-98-,108-99-,108-100-.
What are the key properties of N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide?
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide has a molecular weight of 1628.47 g/mol, XLogP of 33.00, 64 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide is sourced from PubChem (CID 136826487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).