5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin

C57H50N4OS — CID 136722601

IUPAC5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCc5cccs5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H50N4OS/c1-37-11-17-40(18-12-37)54-46-27-29-48(58-46)55(41-19-13-38(2)14-20-41)50-31-33-52(60-50)57(43-23-25-44(26-24-43)62-35-7-5-4-6-9-45-10-8-36-63-45)53-34-32-51(61-53)56(49-30-28-47(54)59-49)42-21-15-39(3)16-22-42/h8,10-34,36,58,61H,4-7,9,35H2,1-3H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyUYNIIVARFWZZGD-RXISYZRNSA-N
MW839.12 g/mol
LogP15.49
Rot. Bonds12

About 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin

5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin (PubChem CID 136722601) has the molecular formula C57H50N4OS and a molecular weight of 839.12 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin
PubChem CID136722601
Molecular FormulaC57H50N4OS
Molecular Weight839.12 g/mol
Exact Mass838.37
IUPAC Name5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCc5cccs5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C57H50N4OS/c1-37-11-17-40(18-12-37)54-46-27-29-48(58-46)55(41-19-13-38(2)14-20-41)50-31-33-52(60-50)57(43-23-25-44(26-24-43)62-35-7-5-4-6-9-45-10-8-36-63-45)53-34-32-51(61-53)56(49-30-28-47(54)59-49)42-21-15-39(3)16-22-42/h8,10-34,36,58,61H,4-7,9,35H2,1-3H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyUYNIIVARFWZZGD-RXISYZRNSA-N
XLogP15.49
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.12
LogP ≤ 515.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
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
5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
CID 101476899
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
CID 136883755

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin (CID 136722601) is 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCc5cccs5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin?
The InChIKey is UYNIIVARFWZZGD-RXISYZRNSA-N. The full InChI is InChI=1S/C57H50N4OS/c1-37-11-17-40(18-12-37)54-46-27-29-48(58-46)55(41-19-13-38(2)14-20-41)50-31-33-52(60-50)57(43-23-25-44(26-24-43)62-35-7-5-4-6-9-45-10-8-36-63-45)53-34-32-51(61-53)56(49-30-28-47(54)59-49)42-21-15-39(3)16-22-42/h8,10-34,36,58,61H,4-7,9,35H2,1-3H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-.
What are the key properties of 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin?
5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin has a molecular weight of 839.12 g/mol, XLogP of 15.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-methylphenyl)-20-[4-(6-thiophen-2-ylhexoxy)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136722601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).