N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline

C60H66N8 — CID 135491288

IUPACN-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
SMILESCCCCNc1ccc(-c2c3nc(c(-c4ccc(NCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NCCCC)cc4)c4nc(c(-c5ccc(NCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H66N8/c1-5-9-37-61-45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63-39-11-7-3/h13-36,61-65,68H,5-12,37-40H2,1-4H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyUVNVRDXSZIKZIK-NWQHMXIBSA-N
MW899.24 g/mol
LogP16.17
Rot. Bonds20

About N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline

N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline (PubChem CID 135491288) has the molecular formula C60H66N8 and a molecular weight of 899.24 g/mol. Its IUPAC name is N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline.

Molecular Properties

Compound NameN-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
PubChem CID135491288
Molecular FormulaC60H66N8
Molecular Weight899.24 g/mol
Exact Mass898.54
IUPAC NameN-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
SMILESCCCCNc1ccc(-c2c3nc(c(-c4ccc(NCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NCCCC)cc4)c4nc(c(-c5ccc(NCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C60H66N8/c1-5-9-37-61-45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63-39-11-7-3/h13-36,61-65,68H,5-12,37-40H2,1-4H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyUVNVRDXSZIKZIK-NWQHMXIBSA-N
XLogP16.17
TPSA105.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.24
LogP ≤ 516.17
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-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324
4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline
CID 135873211
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The IUPAC name of N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline (CID 135491288) is N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline.
What is the SMILES notation for N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The canonical SMILES for N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline is CCCCNc1ccc(-c2c3nc(c(-c4ccc(NCCCC)cc4)c4ccc([nH]4)c(-c4ccc(NCCCC)cc4)c4nc(c(-c5ccc(NCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
The InChIKey is UVNVRDXSZIKZIK-NWQHMXIBSA-N. The full InChI is InChI=1S/C60H66N8/c1-5-9-37-61-45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63-39-11-7-3/h13-36,61-65,68H,5-12,37-40H2,1-4H3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-.
What are the key properties of N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline?
N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline has a molecular weight of 899.24 g/mol, XLogP of 16.17, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline is sourced from PubChem (CID 135491288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).