3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol

C44H38N4O — CID 136798654

IUPAC3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
SMILESCCCCCCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H38N4O/c1-2-3-4-11-19-33-34-20-22-36(45-34)42(29-13-7-5-8-14-29)38-24-26-40(47-38)44(31-17-12-18-32(49)28-31)41-27-25-39(48-41)43(30-15-9-6-10-16-30)37-23-21-35(33)46-37/h5-10,12-18,20-28,45,48-49H,2-4,11,19H2,1H3/b34-33-,35-33-,42-36-,42-38-,43-37-,43-39-,44-40-,44-41-
InChIKeyCIQQFBCBQMFWDQ-UDYGMXFRSA-N
MW638.82 g/mol
LogP11.48
Rot. Bonds8

About 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol

3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol (PubChem CID 136798654) has the molecular formula C44H38N4O and a molecular weight of 638.82 g/mol. Its IUPAC name is 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol.

Molecular Properties

Compound Name3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
PubChem CID136798654
Molecular FormulaC44H38N4O
Molecular Weight638.82 g/mol
Exact Mass638.30
IUPAC Name3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
SMILESCCCCCCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H38N4O/c1-2-3-4-11-19-33-34-20-22-36(45-34)42(29-13-7-5-8-14-29)38-24-26-40(47-38)44(31-17-12-18-32(49)28-31)41-27-25-39(48-41)43(30-15-9-6-10-16-30)37-23-21-35(33)46-37/h5-10,12-18,20-28,45,48-49H,2-4,11,19H2,1H3/b34-33-,35-33-,42-36-,42-38-,43-37-,43-39-,44-40-,44-41-
InChIKeyCIQQFBCBQMFWDQ-UDYGMXFRSA-N
XLogP11.48
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol
CID 174024691
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
CID 71260780
2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
2-[10-hexyl-20-(4-methoxyphenyl)-15-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519396
5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
CID 177397353
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204

Frequently Asked Questions

What is the IUPAC name of 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The IUPAC name of 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol (CID 136798654) is 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol.
What is the SMILES notation for 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The canonical SMILES for 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol is CCCCCCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol?
The InChIKey is CIQQFBCBQMFWDQ-UDYGMXFRSA-N. The full InChI is InChI=1S/C44H38N4O/c1-2-3-4-11-19-33-34-20-22-36(45-34)42(29-13-7-5-8-14-29)38-24-26-40(47-38)44(31-17-12-18-32(49)28-31)41-27-25-39(48-41)43(30-15-9-6-10-16-30)37-23-21-35(33)46-37/h5-10,12-18,20-28,45,48-49H,2-4,11,19H2,1H3/b34-33-,35-33-,42-36-,42-38-,43-37-,43-39-,44-40-,44-41-.
What are the key properties of 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol?
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol has a molecular weight of 638.82 g/mol, XLogP of 11.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol is sourced from PubChem (CID 136798654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).