2-(porphyrin-2-ylmethyl)phenol

C27H18N4O — CID 174575025

IUPAC2-(porphyrin-2-ylmethyl)phenol
SMILESOc1ccccc1CC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C27H18N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-
InChIKeySJLMCLHDNSLKEC-VCXGEGJLSA-N
MW414.47 g/mol
LogP4.90
Rot. Bonds2

About 2-(porphyrin-2-ylmethyl)phenol

2-(porphyrin-2-ylmethyl)phenol (PubChem CID 174575025) has the molecular formula C27H18N4O and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(porphyrin-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-(porphyrin-2-ylmethyl)phenol
PubChem CID174575025
Molecular FormulaC27H18N4O
Molecular Weight414.47 g/mol
Exact Mass414.15
IUPAC Name2-(porphyrin-2-ylmethyl)phenol
SMILESOc1ccccc1CC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C27H18N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-
InChIKeySJLMCLHDNSLKEC-VCXGEGJLSA-N
XLogP4.90
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-Amino-5-(2-hydroxyphenyl)-4-iminopent-2-enyl]phenol
CID 53678820
3-[15-(3-Hydroxyphenyl)porphyrin-5-yl]phenol
CID 66733823
3-[15-(3-Hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol
CID 66734264
3-(10,15,20-Triphenylporphyrin-2-yl)phenol
CID 67104555
3-[10-(3-Hydroxyphenyl)-15,20-di(tridecyl)porphyrin-5-yl]phenol
CID 67360332
3-[15-(3-Hydroxyphenyl)-10,20-di(tridecyl)porphyrin-5-yl]phenol
CID 67368981
3-Porphyrin-2-ylphenol
CID 68514399
3-[3-(3-Hydroxyphenyl)-10-undecylporphyrin-2-yl]phenol
CID 69337788
(2-Porphyrin-2-ylphenyl) dihydrogen phosphate
CID 70566275
3-[10,15,20-Tri(tridecyl)porphyrin-5-yl]phenol
CID 87370257
2-[2-(5,6-Dimethylidene-2-pyridinyl)ethynyl]phenol
CID 123670643
2-(10,20-Dimethylporphyrin-5-yl)benzene-1,4-diol
CID 135999448

Frequently Asked Questions

What is the IUPAC name of 2-(porphyrin-2-ylmethyl)phenol?
The IUPAC name of 2-(porphyrin-2-ylmethyl)phenol (CID 174575025) is 2-(porphyrin-2-ylmethyl)phenol.
What is the SMILES notation for 2-(porphyrin-2-ylmethyl)phenol?
The canonical SMILES for 2-(porphyrin-2-ylmethyl)phenol is Oc1ccccc1CC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-(porphyrin-2-ylmethyl)phenol?
The InChIKey is SJLMCLHDNSLKEC-VCXGEGJLSA-N. The full InChI is InChI=1S/C27H18N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-.
What are the key properties of 2-(porphyrin-2-ylmethyl)phenol?
2-(porphyrin-2-ylmethyl)phenol has a molecular weight of 414.47 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(porphyrin-2-ylmethyl)phenol is sourced from PubChem (CID 174575025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).