2-porphyrin-2-ylisoindole-1,3-diol

C28H17N5O2 — CID 137190649

IUPAC2-porphyrin-2-ylisoindole-1,3-diol
SMILESOc1c2ccccc2c(O)n1C1=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/C28H17N5O2/c34-27-23-3-1-2-4-24(23)28(35)33(27)26-15-22-13-20-8-7-18(30-20)11-16-5-6-17(29-16)12-19-9-10-21(31-19)14-25(26)32-22/h1-15,34-35H/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,25-14-
InChIKeyODQAEADCODDBHK-JBIKPFESSA-N
MW455.48 g/mol
LogP4.93
Rot. Bonds1

About 2-porphyrin-2-ylisoindole-1,3-diol

2-porphyrin-2-ylisoindole-1,3-diol (PubChem CID 137190649) has the molecular formula C28H17N5O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-porphyrin-2-ylisoindole-1,3-diol.

Molecular Properties

Compound Name2-porphyrin-2-ylisoindole-1,3-diol
PubChem CID137190649
Molecular FormulaC28H17N5O2
Molecular Weight455.48 g/mol
Exact Mass455.14
IUPAC Name2-porphyrin-2-ylisoindole-1,3-diol
SMILESOc1c2ccccc2c(O)n1C1=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/C28H17N5O2/c34-27-23-3-1-2-4-24(23)28(35)33(27)26-15-22-13-20-8-7-18(30-20)11-16-5-6-17(29-16)12-19-9-10-21(31-19)14-25(26)32-22/h1-15,34-35H/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,25-14-
InChIKeyODQAEADCODDBHK-JBIKPFESSA-N
XLogP4.93
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-porphyrin-2-ylisoindole-1,3-diol?
The IUPAC name of 2-porphyrin-2-ylisoindole-1,3-diol (CID 137190649) is 2-porphyrin-2-ylisoindole-1,3-diol.
What is the SMILES notation for 2-porphyrin-2-ylisoindole-1,3-diol?
The canonical SMILES for 2-porphyrin-2-ylisoindole-1,3-diol is Oc1c2ccccc2c(O)n1C1=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-ylisoindole-1,3-diol?
The InChIKey is ODQAEADCODDBHK-JBIKPFESSA-N. The full InChI is InChI=1S/C28H17N5O2/c34-27-23-3-1-2-4-24(23)28(35)33(27)26-15-22-13-20-8-7-18(30-20)11-16-5-6-17(29-16)12-19-9-10-21(31-19)14-25(26)32-22/h1-15,34-35H/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,25-14-.
What are the key properties of 2-porphyrin-2-ylisoindole-1,3-diol?
2-porphyrin-2-ylisoindole-1,3-diol has a molecular weight of 455.48 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-porphyrin-2-ylisoindole-1,3-diol is sourced from PubChem (CID 137190649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).