2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin

C26H22Br2N4 — CID 67705263

IUPAC2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5Br)C(C)=C4Br)C(C)=C3C
InChIInChI=1S/C26H22Br2N4/c1-11-12(2)19-8-21-15(5)25(27)24(31-21)10-22-16(6)26(28)23(32-22)9-20-14(4)13(3)18(30-20)7-17(11)29-19/h7-10H,1-6H3/b17-7-,18-7-,19-8-,20-9-,21-8-,22-10-,23-9-,24-10-
InChIKeyYXNJDODLHLRYOQ-CVNLHEROSA-N
MW550.30 g/mol
LogP7.36
Rot. Bonds

About 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin

2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin (PubChem CID 67705263) has the molecular formula C26H22Br2N4 and a molecular weight of 550.30 g/mol. Its IUPAC name is 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin.

Molecular Properties

Compound Name2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin
PubChem CID67705263
Molecular FormulaC26H22Br2N4
Molecular Weight550.30 g/mol
Exact Mass548.02
IUPAC Name2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5Br)C(C)=C4Br)C(C)=C3C
InChIInChI=1S/C26H22Br2N4/c1-11-12(2)19-8-21-15(5)25(27)24(31-21)10-22-16(6)26(28)23(32-22)9-20-14(4)13(3)18(30-20)7-17(11)29-19/h7-10H,1-6H3/b17-7-,18-7-,19-8-,20-9-,21-8-,22-10-,23-9-,24-10-
InChIKeyYXNJDODLHLRYOQ-CVNLHEROSA-N
XLogP7.36
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.30
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin?
The IUPAC name of 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin (CID 67705263) is 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin.
What is the SMILES notation for 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin?
The canonical SMILES for 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin is CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5Br)C(C)=C4Br)C(C)=C3C.
What is the InChIKey of 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin?
The InChIKey is YXNJDODLHLRYOQ-CVNLHEROSA-N. The full InChI is InChI=1S/C26H22Br2N4/c1-11-12(2)19-8-21-15(5)25(27)24(31-21)10-22-16(6)26(28)23(32-22)9-20-14(4)13(3)18(30-20)7-17(11)29-19/h7-10H,1-6H3/b17-7-,18-7-,19-8-,20-9-,21-8-,22-10-,23-9-,24-10-.
What are the key properties of 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin?
2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin has a molecular weight of 550.30 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,8,12,13,17,18-hexamethylporphyrin is sourced from PubChem (CID 67705263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).