3-phenylporphyrin-2,20-diamine

C26H18N6 — CID 175158434

IUPAC3-phenylporphyrin-2,20-diamine
SMILESNC1=C(c2ccccc2)C2=N/C1=C(/N)C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H18N6/c27-24-21-11-10-19(31-21)13-18-7-6-16(29-18)12-17-8-9-20(30-17)14-22-23(25(28)26(24)32-22)15-4-2-1-3-5-15/h1-14H,27-28H2/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,24-21+,26-24+
InChIKeyKYYCUWWMGBZOGG-AODYIJJSSA-N
MW414.47 g/mol
LogP3.68
Rot. Bonds1

About 3-phenylporphyrin-2,20-diamine

3-phenylporphyrin-2,20-diamine (PubChem CID 175158434) has the molecular formula C26H18N6 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-phenylporphyrin-2,20-diamine.

Molecular Properties

Compound Name3-phenylporphyrin-2,20-diamine
PubChem CID175158434
Molecular FormulaC26H18N6
Molecular Weight414.47 g/mol
Exact Mass414.16
IUPAC Name3-phenylporphyrin-2,20-diamine
SMILESNC1=C(c2ccccc2)C2=N/C1=C(/N)C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H18N6/c27-24-21-11-10-19(31-21)13-18-7-6-16(29-18)12-17-8-9-20(30-17)14-22-23(25(28)26(24)32-22)15-4-2-1-3-5-15/h1-14H,27-28H2/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,24-21+,26-24+
InChIKeyKYYCUWWMGBZOGG-AODYIJJSSA-N
XLogP3.68
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenylporphyrin-2,20-diamine?
The IUPAC name of 3-phenylporphyrin-2,20-diamine (CID 175158434) is 3-phenylporphyrin-2,20-diamine.
What is the SMILES notation for 3-phenylporphyrin-2,20-diamine?
The canonical SMILES for 3-phenylporphyrin-2,20-diamine is NC1=C(c2ccccc2)C2=N/C1=C(/N)C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 3-phenylporphyrin-2,20-diamine?
The InChIKey is KYYCUWWMGBZOGG-AODYIJJSSA-N. The full InChI is InChI=1S/C26H18N6/c27-24-21-11-10-19(31-21)13-18-7-6-16(29-18)12-17-8-9-20(30-17)14-22-23(25(28)26(24)32-22)15-4-2-1-3-5-15/h1-14H,27-28H2/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,24-21+,26-24+.
What are the key properties of 3-phenylporphyrin-2,20-diamine?
3-phenylporphyrin-2,20-diamine has a molecular weight of 414.47 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylporphyrin-2,20-diamine is sourced from PubChem (CID 175158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).