2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin

C24H22Br4N4 — CID 67705277

IUPAC2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin
SMILESCC1=C(Br)C2(Br)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(C)NC(C)(C(Br)=C3Br)C2C)C=C1
InChIInChI=1S/C24H22Br4N4/c1-12-18-10-16-6-5-14(29-16)9-15-7-8-17(30-15)11-22(3)20(26)21(27)23(4,32-22)13(2)24(28,31-18)19(12)25/h5-11,13,29,32H,1-4H3
InChIKeyRGPIJEPRBSUJDD-UHFFFAOYSA-N
MW686.08 g/mol
LogP5.46
Rot. Bonds

About 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin

2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin (PubChem CID 67705277) has the molecular formula C24H22Br4N4 and a molecular weight of 686.08 g/mol. Its IUPAC name is 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin.

Molecular Properties

Compound Name2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin
PubChem CID67705277
Molecular FormulaC24H22Br4N4
Molecular Weight686.08 g/mol
Exact Mass681.86
IUPAC Name2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin
SMILESCC1=C(Br)C2(Br)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(C)NC(C)(C(Br)=C3Br)C2C)C=C1
InChIInChI=1S/C24H22Br4N4/c1-12-18-10-16-6-5-14(29-16)9-15-7-8-17(30-15)11-22(3)20(26)21(27)23(4,32-22)13(2)24(28,31-18)19(12)25/h5-11,13,29,32H,1-4H3
InChIKeyRGPIJEPRBSUJDD-UHFFFAOYSA-N
XLogP5.46
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.08
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin?
The IUPAC name of 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin (CID 67705277) is 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin.
What is the SMILES notation for 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin?
The canonical SMILES for 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin is CC1=C(Br)C2(Br)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(C)NC(C)(C(Br)=C3Br)C2C)C=C1.
What is the InChIKey of 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin?
The InChIKey is RGPIJEPRBSUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br4N4/c1-12-18-10-16-6-5-14(29-16)9-15-7-8-17(30-15)11-22(3)20(26)21(27)23(4,32-22)13(2)24(28,31-18)19(12)25/h5-11,13,29,32H,1-4H3.
What are the key properties of 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin?
2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin has a molecular weight of 686.08 g/mol, XLogP of 5.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrabromo-1,4,5,8-tetramethyl-21,23-dihydro-5H-porphyrin is sourced from PubChem (CID 67705277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).