tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium

C132H214N8O4+4 — CID 136677878

IUPACtributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCOc1cc(-c2c3nc(c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4nc(c(-c5ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c5)c5ccc2[nH]5)C=C4)C=C3)ccc1C(C)(C)C
InChIInChI=1S/C132H214N8O4/c1-25-37-81-137(82-38-26-2,83-39-27-3)93-57-49-53-61-97-141-121-101-105(65-69-109(121)129(13,14)15)125-113-73-75-115(133-113)126(106-66-70-110(130(16,17)18)122(102-106)142-98-62-54-50-58-94-138(84-40-28-4,85-41-29-5)86-42-30-6)117-77-79-119(135-117)128(108-68-72-112(132(22,23)24)124(104-108)144-100-64-56-52-60-96-140(90-46-34-10,91-47-35-11)92-48-36-12)120-80-78-118(136-120)127(116-76-74-114(125)134-116)107-67-71-111(131(19,20)21)123(103-107)143-99-63-55-51-59-95-139(87-43-31-7,88-44-32-8)89-45-33-9/h65-80,101-104,133,136H,25-64,81-100H2,1-24H3/q+4/b125-113-,125-114-,126-115-,126-117-,127-116-,127-118-,128-119-,128-120-
InChIKeyAVLPGFPLALEFHO-AKCVRSCLSA-N
MW1977.22 g/mol
LogP37.14
Rot. Bonds72

About tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium

tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium (PubChem CID 136677878) has the molecular formula C132H214N8O4+4 and a molecular weight of 1977.22 g/mol. Its IUPAC name is tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium.

Molecular Properties

Compound Nametributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
PubChem CID136677878
Molecular FormulaC132H214N8O4+4
Molecular Weight1977.22 g/mol
Exact Mass1975.68
IUPAC Nametributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCOc1cc(-c2c3nc(c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4nc(c(-c5ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c5)c5ccc2[nH]5)C=C4)C=C3)ccc1C(C)(C)C
InChIInChI=1S/C132H214N8O4/c1-25-37-81-137(82-38-26-2,83-39-27-3)93-57-49-53-61-97-141-121-101-105(65-69-109(121)129(13,14)15)125-113-73-75-115(133-113)126(106-66-70-110(130(16,17)18)122(102-106)142-98-62-54-50-58-94-138(84-40-28-4,85-41-29-5)86-42-30-6)117-77-79-119(135-117)128(108-68-72-112(132(22,23)24)124(104-108)144-100-64-56-52-60-96-140(90-46-34-10,91-47-35-11)92-48-36-12)120-80-78-118(136-120)127(116-76-74-114(125)134-116)107-67-71-111(131(19,20)21)123(103-107)143-99-63-55-51-59-95-139(87-43-31-7,88-44-32-8)89-45-33-9/h65-80,101-104,133,136H,25-64,81-100H2,1-24H3/q+4/b125-113-,125-114-,126-115-,126-117-,127-116-,127-118-,128-119-,128-120-
InChIKeyAVLPGFPLALEFHO-AKCVRSCLSA-N
XLogP37.14
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001977.22
LogP ≤ 537.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium with MolForge

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Related Compounds

5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 137252824
5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 170907192
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984

Frequently Asked Questions

What is the IUPAC name of tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?
The IUPAC name of tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium (CID 136677878) is tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium.
What is the SMILES notation for tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?
The canonical SMILES for tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium is CCCC[N+](CCCC)(CCCC)CCCCCCOc1cc(-c2c3nc(c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c4)c4nc(c(-c5ccc(C(C)(C)C)c(OCCCCCC[N+](CCCC)(CCCC)CCCC)c5)c5ccc2[nH]5)C=C4)C=C3)ccc1C(C)(C)C.
What is the InChIKey of tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?
The InChIKey is AVLPGFPLALEFHO-AKCVRSCLSA-N. The full InChI is InChI=1S/C132H214N8O4/c1-25-37-81-137(82-38-26-2,83-39-27-3)93-57-49-53-61-97-141-121-101-105(65-69-109(121)129(13,14)15)125-113-73-75-115(133-113)126(106-66-70-110(130(16,17)18)122(102-106)142-98-62-54-50-58-94-138(84-40-28-4,85-41-29-5)86-42-30-6)117-77-79-119(135-117)128(108-68-72-112(132(22,23)24)124(104-108)144-100-64-56-52-60-96-140(90-46-34-10,91-47-35-11)92-48-36-12)120-80-78-118(136-120)127(116-76-74-114(125)134-116)107-67-71-111(131(19,20)21)123(103-107)143-99-63-55-51-59-95-139(87-43-31-7,88-44-32-8)89-45-33-9/h65-80,101-104,133,136H,25-64,81-100H2,1-24H3/q+4/b125-113-,125-114-,126-115-,126-117-,127-116-,127-118-,128-119-,128-120-.
What are the key properties of tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?
tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium has a molecular weight of 1977.22 g/mol, XLogP of 37.14, 72 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium is sourced from PubChem (CID 136677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).