8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

C44H9BrF20N4 — CID 142760254

About 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 142760254) has the molecular formula C44H9BrF20N4 and a molecular weight of 1053.45 g/mol. Its IUPAC name is 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
• PubChem CID: 142760254
• Molecular Formula: C44H9BrF20N4
• Molecular Weight: 1053.45 g/mol
• Exact Mass: 1051.97
• IUPAC Name: 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
• SMILES: Fc1c(F)c(F)c(C2=C(Br)c3cc4ccc(cc5nc(cc6[nH]c(c(-c7c(F)c(F)c(F)c(F)c7F)c2n3)c(-c2c(F)c(F)c(F)c(F)c2F)c6-c2c(F)c(F)c(F)c(F)c2F)C=C5)[nH]4)c(F)c1F
• InChI: InChI=1S/C44H9BrF20N4/c45-22-13-7-11-4-2-9(67-11)5-8-1-3-10(66-8)6-12-14(17-23(46)31(54)39(62)32(55)24(17)47)15(18-25(48)33(56)40(63)34(57)26(18)49)43(68-12)21(20-29(52)37(60)42(65)38(61)30(20)53)44(69-13)16(22)19-27(50)35(58)41(64)36(59)28(19)51/h1-7,67-68H/b8-5-,9-5-,10-6-,11-7-,12-6-,13-7-,43-21-,44-21-
• InChIKey: PALJZUYXRYTSJT-MFDMLRHPSA-N
• XLogP: 14.58
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.45
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The IUPAC name of 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (CID 142760254) is 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is Fc1c(F)c(F)c(C2=C(Br)c3cc4ccc(cc5nc(cc6[nH]c(c(-c7c(F)c(F)c(F)c(F)c7F)c2n3)c(-c2c(F)c(F)c(F)c(F)c2F)c6-c2c(F)c(F)c(F)c(F)c2F)C=C5)[nH]4)c(F)c1F.

What is the InChIKey of 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The InChIKey is PALJZUYXRYTSJT-MFDMLRHPSA-N. The full InChI is InChI=1S/C44H9BrF20N4/c45-22-13-7-11-4-2-9(67-11)5-8-1-3-10(66-8)6-12-14(17-23(46)31(54)39(62)32(55)24(17)47)15(18-25(48)33(56)40(63)34(57)26(18)49)43(68-12)21(20-29(52)37(60)42(65)38(61)30(20)53)44(69-13)16(22)19-27(50)35(58)41(64)36(59)28(19)51/h1-7,67-68H/b8-5-,9-5-,10-6-,11-7-,12-6-,13-7-,43-21-,44-21-.

What are the key properties of 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 1053.45 g/mol, XLogP of 14.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 142760254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).