2-tert-butylporphyrin

C24H20N4 — CID 69103838

IUPAC2-tert-butylporphyrin
SMILESCC(C)(C)C1=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/C24H20N4/c1-24(2,3)22-13-21-12-19-7-6-17(26-19)10-15-4-5-16(25-15)11-18-8-9-20(27-18)14-23(22)28-21/h4-14H,1-3H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,23-14-
InChIKeyJFCHZQLMWNWTNE-VCLXWBCXSA-N
MW364.45 g/mol
LogP5.00
Rot. Bonds

About 2-tert-butylporphyrin

2-tert-butylporphyrin (PubChem CID 69103838) has the molecular formula C24H20N4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-tert-butylporphyrin.

Molecular Properties

Compound Name2-tert-butylporphyrin
PubChem CID69103838
Molecular FormulaC24H20N4
Molecular Weight364.45 g/mol
Exact Mass364.17
IUPAC Name2-tert-butylporphyrin
SMILESCC(C)(C)C1=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/C24H20N4/c1-24(2,3)22-13-21-12-19-7-6-17(26-19)10-15-4-5-16(25-15)11-18-8-9-20(27-18)14-23(22)28-21/h4-14H,1-3H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,23-14-
InChIKeyJFCHZQLMWNWTNE-VCLXWBCXSA-N
XLogP5.00
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylporphyrin?
The IUPAC name of 2-tert-butylporphyrin (CID 69103838) is 2-tert-butylporphyrin.
What is the SMILES notation for 2-tert-butylporphyrin?
The canonical SMILES for 2-tert-butylporphyrin is CC(C)(C)C1=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-tert-butylporphyrin?
The InChIKey is JFCHZQLMWNWTNE-VCLXWBCXSA-N. The full InChI is InChI=1S/C24H20N4/c1-24(2,3)22-13-21-12-19-7-6-17(26-19)10-15-4-5-16(25-15)11-18-8-9-20(27-18)14-23(22)28-21/h4-14H,1-3H3/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,23-14-.
What are the key properties of 2-tert-butylporphyrin?
2-tert-butylporphyrin has a molecular weight of 364.45 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylporphyrin is sourced from PubChem (CID 69103838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).