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

C44H30Br8CuN8+6 — CID 10374259

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

copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 10374259) has the molecular formula C44H30Br8CuN8+6 and a molecular weight of 1373.56 g/mol. Its IUPAC name is copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 10374259
• Molecular Formula: C44H30Br8CuN8+6
• Molecular Weight: 1373.56 g/mol
• Exact Mass: 1364.53
• IUPAC Name: copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4[nH]c(c(Br)c4Br)c(-c4cc[n+](C)cc4)c4[nH]c(c(Br)c4Br)c(-c4cc[n+](C)cc4)c4nc2C(Br)=C4Br)C(Br)=C3Br)cc1.[Cu+2]
• InChI: InChI=1S/C44H29Br8N8.Cu/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,(H,53,54,55,56);/q+3;+2/p+1/b37-25-,38-25-,39-26-,40-27-,41-26-,42-27-,43-28-,44-28-
• InChIKey: GGOVPQRKBZESKT-OEHKZIGDSA-O
• XLogP: 12.56
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.56
LogP ≤ 5	12.56
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 copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 10374259) is copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

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

The canonical SMILES for copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4[nH]c(c(Br)c4Br)c(-c4cc[n+](C)cc4)c4[nH]c(c(Br)c4Br)c(-c4cc[n+](C)cc4)c4nc2C(Br)=C4Br)C(Br)=C3Br)cc1.[Cu+2].

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

The InChIKey is GGOVPQRKBZESKT-OEHKZIGDSA-O. The full InChI is InChI=1S/C44H29Br8N8.Cu/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,(H,53,54,55,56);/q+3;+2/p+1/b37-25-,38-25-,39-26-,40-27-,41-26-,42-27-,43-28-,44-28-;.

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

copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 1373.56 g/mol, XLogP of 12.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10374259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).