5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin

C66H76N6O2 — CID 137187412

IUPAC5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4cccnc4)c4nc(c(-c5cccnc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C66H76N6O2/c1-3-5-7-9-11-13-15-17-19-21-45-73-53-31-27-49(28-32-53)63-55-35-36-56(69-55)64(50-29-33-54(34-30-50)74-46-22-20-18-16-14-12-10-8-6-4-2)58-38-40-60(71-58)66(52-26-24-44-68-48-52)62-42-41-61(72-62)65(51-25-23-43-67-47-51)59-39-37-57(63)70-59/h23-44,47-48,70-71H,3-22,45-46H2,1-2H3/b63-55-,63-57-,64-56-,64-58-,65-59-,65-61-,66-60-,66-62-
InChIKeyQYXCVYYQPANDAC-XTJXLXNBSA-N
MW985.37 g/mol
LogP18.71
Rot. Bonds28

About 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin

5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin (PubChem CID 137187412) has the molecular formula C66H76N6O2 and a molecular weight of 985.37 g/mol. Its IUPAC name is 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
PubChem CID137187412
Molecular FormulaC66H76N6O2
Molecular Weight985.37 g/mol
Exact Mass984.60
IUPAC Name5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4cccnc4)c4nc(c(-c5cccnc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C66H76N6O2/c1-3-5-7-9-11-13-15-17-19-21-45-73-53-31-27-49(28-32-53)63-55-35-36-56(69-55)64(50-29-33-54(34-30-50)74-46-22-20-18-16-14-12-10-8-6-4-2)58-38-40-60(71-58)66(52-26-24-44-68-48-52)62-42-41-61(72-62)65(51-25-23-43-67-47-51)59-39-37-57(63)70-59/h23-44,47-48,70-71H,3-22,45-46H2,1-2H3/b63-55-,63-57-,64-56-,64-58-,65-59-,65-61-,66-60-,66-62-
InChIKeyQYXCVYYQPANDAC-XTJXLXNBSA-N
XLogP18.71
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.37
LogP ≤ 518.71
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-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
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-butylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 136801783
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-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,15-bis(4-dodecoxyphenyl)-10,20-bis(1H-imidazol-5-yl)-21,23-dihydroporphyrin
CID 136670908
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(4-methylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 135590703
3-(4-octoxyphenyl)pyridine
CID 90176946
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,15-bis(3,5-dioctoxyphenyl)-10-[4-[3-(4-pyridin-3-ylphenyl)cyclopenta-1,2,4-trien-1-yl]phenyl]-21,23-dihydroporphyrin
CID 177384523

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin (CID 137187412) is 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin is CCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4cccnc4)c4nc(c(-c5cccnc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin?
The InChIKey is QYXCVYYQPANDAC-XTJXLXNBSA-N. The full InChI is InChI=1S/C66H76N6O2/c1-3-5-7-9-11-13-15-17-19-21-45-73-53-31-27-49(28-32-53)63-55-35-36-56(69-55)64(50-29-33-54(34-30-50)74-46-22-20-18-16-14-12-10-8-6-4-2)58-38-40-60(71-58)66(52-26-24-44-68-48-52)62-42-41-61(72-62)65(51-25-23-43-67-47-51)59-39-37-57(63)70-59/h23-44,47-48,70-71H,3-22,45-46H2,1-2H3/b63-55-,63-57-,64-56-,64-58-,65-59-,65-61-,66-60-,66-62-.
What are the key properties of 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin?
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin has a molecular weight of 985.37 g/mol, XLogP of 18.71, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137187412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).