2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin

C44H30Br8N8+4 — CID 87696848

IUPAC2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4c(Br)c(Br)c(c(-c5cc[n+](C)cc5)c5nc(c(-c6cc[n+](C)cc6)c6c(Br)c(Br)c2n6Br)C(Br)=C5Br)n4Br)C=C3)cc1
InChIInChI=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+4/b29-27-,30-28-,39-31-,40-32-,41-29-,42-30-,43-31-,44-32-
InChIKeyBEYNVUQVGFEKJM-NYMCLJJISA-N
MW1310.01 g/mol
LogP12.38
Rot. Bonds4

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

2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin (PubChem CID 87696848) has the molecular formula C44H30Br8N8+4 and a molecular weight of 1310.01 g/mol. Its IUPAC name is 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin
PubChem CID87696848
Molecular FormulaC44H30Br8N8+4
Molecular Weight1310.01 g/mol
Exact Mass1301.60
IUPAC Name2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4c(Br)c(Br)c(c(-c5cc[n+](C)cc5)c5nc(c(-c6cc[n+](C)cc6)c6c(Br)c(Br)c2n6Br)C(Br)=C5Br)n4Br)C=C3)cc1
InChIInChI=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+4/b29-27-,30-28-,39-31-,40-32-,41-29-,42-30-,43-31-,44-32-
InChIKeyBEYNVUQVGFEKJM-NYMCLJJISA-N
XLogP12.38
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.01
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin?
The IUPAC name of 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin (CID 87696848) is 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin.
What is the SMILES notation for 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin?
The canonical SMILES for 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4c(Br)c(Br)c(c(-c5cc[n+](C)cc5)c5nc(c(-c6cc[n+](C)cc6)c6c(Br)c(Br)c2n6Br)C(Br)=C5Br)n4Br)C=C3)cc1.
What is the InChIKey of 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin?
The InChIKey is BEYNVUQVGFEKJM-NYMCLJJISA-N. 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+4/b29-27-,30-28-,39-31-,40-32-,41-29-,42-30-,43-31-,44-32-.
What are the key properties of 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin?
2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin has a molecular weight of 1310.01 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,21,23-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin is sourced from PubChem (CID 87696848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).