2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

C26H5Br8F5N4 — CID 87847293

IUPAC2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2C(Br)=C6Br)c(Br)c5Br)c(Br)c4Br)C(Br)=C3Br)c(F)c1F
InChIInChI=1S/C26H5Br8F5N4/c27-12-4-1-5-13(28)15(30)7(41-5)3-9-17(32)19(34)26(43-9)11(10-20(35)22(37)24(39)23(38)21(10)36)25-18(33)16(31)8(42-25)2-6(40-4)14(12)29/h1-3,40-41H/b4-1-,5-1-,6-2-,7-3-,8-2-,9-3-,25-11-,26-11-
InChIKeyQSIPBSJRUHOFSG-YPHASUDISA-N
MW1107.58 g/mol
LogP12.96
Rot. Bonds1

About 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (PubChem CID 87847293) has the molecular formula C26H5Br8F5N4 and a molecular weight of 1107.58 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
PubChem CID87847293
Molecular FormulaC26H5Br8F5N4
Molecular Weight1107.58 g/mol
Exact Mass1099.39
IUPAC Name2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2C(Br)=C6Br)c(Br)c5Br)c(Br)c4Br)C(Br)=C3Br)c(F)c1F
InChIInChI=1S/C26H5Br8F5N4/c27-12-4-1-5-13(28)15(30)7(41-5)3-9-17(32)19(34)26(43-9)11(10-20(35)22(37)24(39)23(38)21(10)36)25-18(33)16(31)8(42-25)2-6(40-4)14(12)29/h1-3,40-41H/b4-1-,5-1-,6-2-,7-3-,8-2-,9-3-,25-11-,26-11-
InChIKeyQSIPBSJRUHOFSG-YPHASUDISA-N
XLogP12.96
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.58
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (CID 87847293) is 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is Fc1c(F)c(F)c(-c2c3nc(cc4[nH]c(cc5[nH]c(cc6nc2C(Br)=C6Br)c(Br)c5Br)c(Br)c4Br)C(Br)=C3Br)c(F)c1F.
What is the InChIKey of 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is QSIPBSJRUHOFSG-YPHASUDISA-N. The full InChI is InChI=1S/C26H5Br8F5N4/c27-12-4-1-5-13(28)15(30)7(41-5)3-9-17(32)19(34)26(43-9)11(10-20(35)22(37)24(39)23(38)21(10)36)25-18(33)16(31)8(42-25)2-6(40-4)14(12)29/h1-3,40-41H/b4-1-,5-1-,6-2-,7-3-,8-2-,9-3-,25-11-,26-11-.
What are the key properties of 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 1107.58 g/mol, XLogP of 12.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octabromo-15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 87847293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).