5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin

C52H50N4 — CID 54455991

IUPAC5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin
SMILESCCc1ccc(-c2c3nc(c(-c4ccc(CC)cc4)c4ccc([nH]4)c(-c4ccc(CC)cc4)c4nc(c(-c5ccc(CC)cc5)c5ccc2[nH]5)CC4)CC3)cc1
InChIInChI=1S/C52H50N4/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39/h9-25,27,30,32,53,56H,5-8,26,28-29,31H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyWYFPKWWZBNCZJY-RCOMQYLTSA-N
MW731.00 g/mol
LogP12.80
Rot. Bonds8

About 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin

5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin (PubChem CID 54455991) has the molecular formula C52H50N4 and a molecular weight of 731.00 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin
PubChem CID54455991
Molecular FormulaC52H50N4
Molecular Weight731.00 g/mol
Exact Mass730.40
IUPAC Name5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin
SMILESCCc1ccc(-c2c3nc(c(-c4ccc(CC)cc4)c4ccc([nH]4)c(-c4ccc(CC)cc4)c4nc(c(-c5ccc(CC)cc5)c5ccc2[nH]5)CC4)CC3)cc1
InChIInChI=1S/C52H50N4/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39/h9-25,27,30,32,53,56H,5-8,26,28-29,31H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyWYFPKWWZBNCZJY-RCOMQYLTSA-N
XLogP12.80
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin with MolForge

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Related Compounds

[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium
CID 136825496
5,10,15,20-tetrakis(4-methylphenyl)-2,3,7,8,21,23-hexahydroporphyrin
CID 136801563
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 102009852
5-cyclopropyl-4-(4-ethylphenyl)-1H-pyrazol-3-amine
CID 82081179
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 101145949
5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin
CID 136675181
7,8,17,18-tetraethyl-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin
CID 136732213
1-(4-ethylphenyl)-4-[4-(4-ethylphenyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
CID 21134485
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
10-ethyl-7H-benzo[c]carbazole
CID 131998873
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin (CID 54455991) is 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin is CCc1ccc(-c2c3nc(c(-c4ccc(CC)cc4)c4ccc([nH]4)c(-c4ccc(CC)cc4)c4nc(c(-c5ccc(CC)cc5)c5ccc2[nH]5)CC4)CC3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin?
The InChIKey is WYFPKWWZBNCZJY-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H50N4/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39/h9-25,27,30,32,53,56H,5-8,26,28-29,31H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin?
5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin has a molecular weight of 731.00 g/mol, XLogP of 12.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin is sourced from PubChem (CID 54455991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).