5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid

C37H11F15N4O6S2 — CID 136689901

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid (PubChem CID 136689901) has the molecular formula C37H11F15N4O6S2 and a molecular weight of 956.62 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid.

Molecular Properties

• Compound Name: 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid
• PubChem CID: 136689901
• Molecular Formula: C37H11F15N4O6S2
• Molecular Weight: 956.62 g/mol
• Exact Mass: 955.99
• IUPAC Name: 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid
• SMILES: O=S(=O)(O)C1=Cc2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)O)c2[nH]1
• InChI: InChI=1S/C37H11F15N4O6S2/c38-21-18(22(39)28(45)33(50)27(21)44)15-7-1-2-9(53-7)16(19-23(40)29(46)34(51)30(47)24(19)41)11-5-13(63(57,58)59)36(55-11)12-6-14(64(60,61)62)37(56-12)17(10-4-3-8(15)54-10)20-25(42)31(48)35(52)32(49)26(20)43/h1-6,53-55H,(H,57,58,59)(H,60,61,62)/b15-7+,15-8+,16-9+,16-11+,17-10-,36-12-,37-17+
• InChIKey: MHVQGZRSYFMESB-DMNAXTKRSA-N
• XLogP: 10.25
• TPSA: 169.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.62
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid?

The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid (CID 136689901) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid.

What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid?

The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid is O=S(=O)(O)C1=Cc2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)O)c2[nH]1.

What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid?

The InChIKey is MHVQGZRSYFMESB-DMNAXTKRSA-N. The full InChI is InChI=1S/C37H11F15N4O6S2/c38-21-18(22(39)28(45)33(50)27(21)44)15-7-1-2-9(53-7)16(19-23(40)29(46)34(51)30(47)24(19)41)11-5-13(63(57,58)59)36(55-11)12-6-14(64(60,61)62)37(56-12)17(10-4-3-8(15)54-10)20-25(42)31(48)35(52)32(49)26(20)43/h1-6,53-55H,(H,57,58,59)(H,60,61,62)/b15-7+,15-8+,16-9+,16-11+,17-10-,36-12-,37-17+.

What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid?

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid has a molecular weight of 956.62 g/mol, XLogP of 10.25, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-2,17-disulfonic acid is sourced from PubChem (CID 136689901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).