5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin

C112H166N4O4 — CID 170895192

IUPAC5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOCc1ccc(-c2c3nc(c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(COCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C112H166N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-85-117-89-93-61-69-97(70-62-93)109-101-77-79-103(113-101)110(98-71-63-94(64-72-98)90-118-86-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-81-83-107(115-105)112(100-75-67-96(68-76-100)92-120-88-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-84-82-106(116-108)111(104-80-78-102(109)114-104)99-73-65-95(66-74-99)91-119-87-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60,85-92H2,1-4H3/b109-101-,109-102-,110-103-,110-105-,111-104-,111-106-,112-107-,112-108-
InChIKeyLZVMTOOBNIHCPZ-GMRGAAIYSA-N
MW1632.58 g/mol
LogP35.32
Rot. Bonds72

About 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin (PubChem CID 170895192) has the molecular formula C112H166N4O4 and a molecular weight of 1632.58 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
PubChem CID170895192
Molecular FormulaC112H166N4O4
Molecular Weight1632.58 g/mol
Exact Mass1631.29
IUPAC Name5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOCc1ccc(-c2c3nc(c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(COCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C112H166N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-85-117-89-93-61-69-97(70-62-93)109-101-77-79-103(113-101)110(98-71-63-94(64-72-98)90-118-86-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-81-83-107(115-105)112(100-75-67-96(68-76-100)92-120-88-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-84-82-106(116-108)111(104-80-78-102(109)114-104)99-73-65-95(66-74-99)91-119-87-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60,85-92H2,1-4H3/b109-101-,109-102-,110-103-,110-105-,111-104-,111-106-,112-107-,112-108-
InChIKeyLZVMTOOBNIHCPZ-GMRGAAIYSA-N
XLogP35.32
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001632.58
LogP ≤ 535.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136825861

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin (CID 170895192) is 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCOCc1ccc(-c2c3nc(c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(COCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(COCCCCCCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin?
The InChIKey is LZVMTOOBNIHCPZ-GMRGAAIYSA-N. The full InChI is InChI=1S/C112H166N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-85-117-89-93-61-69-97(70-62-93)109-101-77-79-103(113-101)110(98-71-63-94(64-72-98)90-118-86-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-81-83-107(115-105)112(100-75-67-96(68-76-100)92-120-88-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-84-82-106(116-108)111(104-80-78-102(109)114-104)99-73-65-95(66-74-99)91-119-87-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h61-84,113,116H,5-60,85-92H2,1-4H3/b109-101-,109-102-,110-103-,110-105-,111-104-,111-106-,112-107-,112-108-.
What are the key properties of 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin has a molecular weight of 1632.58 g/mol, XLogP of 35.32, 72 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 170895192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).