phenyl(21H-porphyrin-2-ylidene)methanol

C27H18N4O — CID 154173445

IUPACphenyl(21H-porphyrin-2-ylidene)methanol
SMILESOC(c1ccccc1)=c1cc2[nH]/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(17-4-2-1-3-5-17)25-15-24-14-22-9-8-20(29-22)12-18-6-7-19(28-18)13-21-10-11-23(30-21)16-26(25)31-24/h1-16,31-32H/b18-12-,21-13-,22-14-,26-16-,27-25?
InChIKeySPHUFXWOCHMCER-XKQLWAIQSA-N
MW414.47 g/mol
LogP3.66
Rot. Bonds1

About phenyl(21H-porphyrin-2-ylidene)methanol

phenyl(21H-porphyrin-2-ylidene)methanol (PubChem CID 154173445) has the molecular formula C27H18N4O and a molecular weight of 414.47 g/mol. Its IUPAC name is phenyl(21H-porphyrin-2-ylidene)methanol.

Molecular Properties

Compound Namephenyl(21H-porphyrin-2-ylidene)methanol
PubChem CID154173445
Molecular FormulaC27H18N4O
Molecular Weight414.47 g/mol
Exact Mass414.15
IUPAC Namephenyl(21H-porphyrin-2-ylidene)methanol
SMILESOC(c1ccccc1)=c1cc2[nH]/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(17-4-2-1-3-5-17)25-15-24-14-22-9-8-20(29-22)12-18-6-7-19(28-18)13-21-10-11-23(30-21)16-26(25)31-24/h1-16,31-32H/b18-12-,21-13-,22-14-,26-16-,27-25?
InChIKeySPHUFXWOCHMCER-XKQLWAIQSA-N
XLogP3.66
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl(21H-porphyrin-2-ylidene)methanol?
The IUPAC name of phenyl(21H-porphyrin-2-ylidene)methanol (CID 154173445) is phenyl(21H-porphyrin-2-ylidene)methanol.
What is the SMILES notation for phenyl(21H-porphyrin-2-ylidene)methanol?
The canonical SMILES for phenyl(21H-porphyrin-2-ylidene)methanol is OC(c1ccccc1)=c1cc2[nH]/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 phenyl(21H-porphyrin-2-ylidene)methanol?
The InChIKey is SPHUFXWOCHMCER-XKQLWAIQSA-N. The full InChI is InChI=1S/C27H18N4O/c32-27(17-4-2-1-3-5-17)25-15-24-14-22-9-8-20(29-22)12-18-6-7-19(28-18)13-21-10-11-23(30-21)16-26(25)31-24/h1-16,31-32H/b18-12-,21-13-,22-14-,26-16-,27-25?.
What are the key properties of phenyl(21H-porphyrin-2-ylidene)methanol?
phenyl(21H-porphyrin-2-ylidene)methanol has a molecular weight of 414.47 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(21H-porphyrin-2-ylidene)methanol is sourced from PubChem (CID 154173445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).