5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin

C91H125N5O3 — CID 136806505

IUPAC5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C91H125N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-70-97-77-52-46-73(47-53-77)88-80-58-60-82(93-80)89(74-48-54-78(55-49-74)98-71-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-62-64-86(95-84)91(76-66-68-92-69-67-76)87-65-63-85(96-87)90(83-61-59-81(88)94-83)75-50-56-79(57-51-75)99-72-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-69,93,96H,4-45,70-72H2,1-3H3/b88-80-,88-81-,89-82-,89-84-,90-83-,90-85-,91-86-,91-87-
InChIKeyGNMGPBOHFMFAFT-ZFFPVEHCSA-N
MW1337.03 g/mol
LogP28.30
Rot. Bonds52

About 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin

5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 136806505) has the molecular formula C91H125N5O3 and a molecular weight of 1337.03 g/mol. Its IUPAC name is 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
PubChem CID136806505
Molecular FormulaC91H125N5O3
Molecular Weight1337.03 g/mol
Exact Mass1335.98
IUPAC Name5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C91H125N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-70-97-77-52-46-73(47-53-77)88-80-58-60-82(93-80)89(74-48-54-78(55-49-74)98-71-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-62-64-86(95-84)91(76-66-68-92-69-67-76)87-65-63-85(96-87)90(83-61-59-81(88)94-83)75-50-56-79(57-51-75)99-72-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-69,93,96H,4-45,70-72H2,1-3H3/b88-80-,88-81-,89-82-,89-84-,90-83-,90-85-,91-86-,91-87-
InChIKeyGNMGPBOHFMFAFT-ZFFPVEHCSA-N
XLogP28.30
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.03
LogP ≤ 528.30
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

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[2,3,5,6-Tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135960762
2-Benzyloxy-7,12-dihydro-5,7,12-triaza-indeno[1,2-a]fluorene
CID 14783713
3-[4-[5-(1H-indol-2-yl)-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 44585329
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
2-[3-[10,15,20-Tris[3-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135923710

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin (CID 136806505) is 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is GNMGPBOHFMFAFT-ZFFPVEHCSA-N. The full InChI is InChI=1S/C91H125N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-70-97-77-52-46-73(47-53-77)88-80-58-60-82(93-80)89(74-48-54-78(55-49-74)98-71-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84-62-64-86(95-84)91(76-66-68-92-69-67-76)87-65-63-85(96-87)90(83-61-59-81(88)94-83)75-50-56-79(57-51-75)99-72-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-69,93,96H,4-45,70-72H2,1-3H3/b88-80-,88-81-,89-82-,89-84-,90-83-,90-85-,91-86-,91-87-.
What are the key properties of 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin?
5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 1337.03 g/mol, XLogP of 28.30, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-hexadecoxyphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136806505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).