2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin

C44H32Br8N8+4 — CID 91088190

About 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin

2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91088190) has the molecular formula C44H32Br8N8+4 and a molecular weight of 1312.03 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91088190
• Molecular Formula: C44H32Br8N8+4
• Molecular Weight: 1312.03 g/mol
• Exact Mass: 1303.62
• IUPAC Name: 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccc(C2=c3[nH]c(c(Br)c3Br)=C(c3cc[n+](C)cc3)c3[nH]c(c(Br)c3Br)C(c3cc[n+](C)cc3)=c3[nH]c(c(Br)c3Br)=C(c3cc[n+](C)cc3)c3[nH]c2c(Br)c3Br)cc1
• InChI: InChI=1S/C44H30Br8N8/c1-57-13-5-21(6-14-57)25-37-29(45)31(47)39(53-37)26(22-7-15-58(2)16-8-22)41-33(49)35(51)43(55-41)28(24-11-19-60(4)20-12-24)44-36(52)34(50)42(56-44)27(23-9-17-59(3)18-10-23)40-32(48)30(46)38(25)54-40/h5-20H,1-4H3,(H2,53,54,55,56)/q+2/p+2
• InChIKey: RSSRROFZYBJWBY-UHFFFAOYSA-P
• XLogP: 7.70
• TPSA: 78.68 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.03
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

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 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin (CID 91088190) is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(C2=c3[nH]c(c(Br)c3Br)=C(c3cc[n+](C)cc3)c3[nH]c(c(Br)c3Br)C(c3cc[n+](C)cc3)=c3[nH]c(c(Br)c3Br)=C(c3cc[n+](C)cc3)c3[nH]c2c(Br)c3Br)cc1.

What is the InChIKey of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

The InChIKey is RSSRROFZYBJWBY-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H30Br8N8/c1-57-13-5-21(6-14-57)25-37-29(45)31(47)39(53-37)26(22-7-15-58(2)16-8-22)41-33(49)35(51)43(55-41)28(24-11-19-60(4)20-12-24)44-36(52)34(50)42(56-44)27(23-9-17-59(3)18-10-23)40-32(48)30(46)38(25)54-40/h5-20H,1-4H3,(H2,53,54,55,56)/q+2/p+2.

What are the key properties of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin?

2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1312.03 g/mol, XLogP of 7.70, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91088190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).