2-(2,6-dimethyl-4-nitrophenyl)porphyrin

C28H19N5O2 — CID 175243694

IUPAC2-(2,6-dimethyl-4-nitrophenyl)porphyrin
SMILESCc1cc([N+](=O)[O-])cc(C)c1C1=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/C28H19N5O2/c1-16-9-25(33(34)35)10-17(2)28(16)26-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-27(26)32-24/h3-15H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,27-15-
InChIKeyCOAMOUWZQRXVAJ-OILZZTAESA-N
MW457.49 g/mol
LogP5.63
Rot. Bonds2

About 2-(2,6-dimethyl-4-nitrophenyl)porphyrin

2-(2,6-dimethyl-4-nitrophenyl)porphyrin (PubChem CID 175243694) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-nitrophenyl)porphyrin.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-nitrophenyl)porphyrin
PubChem CID175243694
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name2-(2,6-dimethyl-4-nitrophenyl)porphyrin
SMILESCc1cc([N+](=O)[O-])cc(C)c1C1=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/C28H19N5O2/c1-16-9-25(33(34)35)10-17(2)28(16)26-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-27(26)32-24/h3-15H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,27-15-
InChIKeyCOAMOUWZQRXVAJ-OILZZTAESA-N
XLogP5.63
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-nitrophenyl)porphyrin?
The IUPAC name of 2-(2,6-dimethyl-4-nitrophenyl)porphyrin (CID 175243694) is 2-(2,6-dimethyl-4-nitrophenyl)porphyrin.
What is the SMILES notation for 2-(2,6-dimethyl-4-nitrophenyl)porphyrin?
The canonical SMILES for 2-(2,6-dimethyl-4-nitrophenyl)porphyrin is Cc1cc([N+](=O)[O-])cc(C)c1C1=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-(2,6-dimethyl-4-nitrophenyl)porphyrin?
The InChIKey is COAMOUWZQRXVAJ-OILZZTAESA-N. The full InChI is InChI=1S/C28H19N5O2/c1-16-9-25(33(34)35)10-17(2)28(16)26-14-24-13-22-6-5-20(30-22)11-18-3-4-19(29-18)12-21-7-8-23(31-21)15-27(26)32-24/h3-15H,1-2H3/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,27-15-.
What are the key properties of 2-(2,6-dimethyl-4-nitrophenyl)porphyrin?
2-(2,6-dimethyl-4-nitrophenyl)porphyrin has a molecular weight of 457.49 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-nitrophenyl)porphyrin is sourced from PubChem (CID 175243694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).