2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C44H32Br8N8+4 — CID 91603843

About 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 91603843) has the molecular formula C44H32Br8N8+4 and a molecular weight of 1312.03 g/mol. Its IUPAC name is 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 91603843
• Molecular Formula: C44H32Br8N8+4
• Molecular Weight: 1312.03 g/mol
• Exact Mass: 1303.62
• IUPAC Name: 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• SMILES: C[n+]1ccc(C2=c3c(Br)c(Br)c(n3Br)=C(c3cc[n+](C)cc3)c3[nH]c(c(Br)c3Br)C(c3cc[n+](C)cc3)=c3c(Br)c(Br)c(n3Br)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C44H30Br8N8/c1-55-15-7-23(8-16-55)29-27-5-6-28(53-27)30(24-9-17-56(2)18-10-24)42-36(48)38(50)44(60(42)52)32(26-13-21-58(4)22-14-26)40-34(46)33(45)39(54-40)31(25-11-19-57(3)20-12-25)43-37(49)35(47)41(29)59(43)51/h5-22H,1-4H3/q+2/p+2
• InChIKey: UEVBYDNTTCTKEN-UHFFFAOYSA-P
• XLogP: 7.44
• TPSA: 56.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.03
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 91603843) is 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The canonical SMILES for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(C2=c3c(Br)c(Br)c(n3Br)=C(c3cc[n+](C)cc3)c3[nH]c(c(Br)c3Br)C(c3cc[n+](C)cc3)=c3c(Br)c(Br)c(n3Br)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.

What is the InChIKey of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The InChIKey is UEVBYDNTTCTKEN-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H30Br8N8/c1-55-15-7-23(8-16-55)29-27-5-6-28(53-27)30(24-9-17-56(2)18-10-24)42-36(48)38(50)44(60(42)52)32(26-13-21-58(4)22-14-26)40-34(46)33(45)39(54-40)31(25-11-19-57(3)20-12-25)43-37(49)35(47)41(29)59(43)51/h5-22H,1-4H3/q+2/p+2.

What are the key properties of 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 1312.03 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,17,18,22,24-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 91603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).