12-methoxy-13-phenyl-21,22-dihydroporphyrin

C27H20N4O — CID 23052210

IUPAC12-methoxy-13-phenyl-21,22-dihydroporphyrin
SMILESCOC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3
InChIInChI=1S/C27H20N4O/c1-32-27-25-16-23-12-10-21(30-23)14-19-8-7-18(28-19)13-20-9-11-22(29-20)15-24(31-25)26(27)17-5-3-2-4-6-17/h2-16,28,30H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-
InChIKeyLBOBGKFUZNIPDO-BUCFDQHZSA-N
MW416.48 g/mol
LogP6.05
Rot. Bonds2

About 12-methoxy-13-phenyl-21,22-dihydroporphyrin

12-methoxy-13-phenyl-21,22-dihydroporphyrin (PubChem CID 23052210) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 12-methoxy-13-phenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name12-methoxy-13-phenyl-21,22-dihydroporphyrin
PubChem CID23052210
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name12-methoxy-13-phenyl-21,22-dihydroporphyrin
SMILESCOC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3
InChIInChI=1S/C27H20N4O/c1-32-27-25-16-23-12-10-21(30-23)14-19-8-7-18(28-19)13-20-9-11-22(29-20)15-24(31-25)26(27)17-5-3-2-4-6-17/h2-16,28,30H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-
InChIKeyLBOBGKFUZNIPDO-BUCFDQHZSA-N
XLogP6.05
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-13-phenyl-21,22-dihydroporphyrin?
The IUPAC name of 12-methoxy-13-phenyl-21,22-dihydroporphyrin (CID 23052210) is 12-methoxy-13-phenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 12-methoxy-13-phenyl-21,22-dihydroporphyrin?
The canonical SMILES for 12-methoxy-13-phenyl-21,22-dihydroporphyrin is COC1=C(c2ccccc2)c2cc3nc(cc4ccc(cc5ccc(cc1n2)[nH]5)[nH]4)C=C3.
What is the InChIKey of 12-methoxy-13-phenyl-21,22-dihydroporphyrin?
The InChIKey is LBOBGKFUZNIPDO-BUCFDQHZSA-N. The full InChI is InChI=1S/C27H20N4O/c1-32-27-25-16-23-12-10-21(30-23)14-19-8-7-18(28-19)13-20-9-11-22(29-20)15-24(31-25)26(27)17-5-3-2-4-6-17/h2-16,28,30H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-.
What are the key properties of 12-methoxy-13-phenyl-21,22-dihydroporphyrin?
12-methoxy-13-phenyl-21,22-dihydroporphyrin has a molecular weight of 416.48 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-13-phenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 23052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).