5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin

C43H18F15N5 — CID 90878306

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin (PubChem CID 90878306) has the molecular formula C43H18F15N5 and a molecular weight of 889.62 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin.

Molecular Properties

• Compound Name: 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin
• PubChem CID: 90878306
• Molecular Formula: C43H18F15N5
• Molecular Weight: 889.62 g/mol
• Exact Mass: 889.13
• IUPAC Name: 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin
• SMILES: Fc1c(F)c(F)c(C2=C3CC=C(N3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc(n3Cc3ccccn3)-c3ccc2[nH]3)c(F)c1F
• InChI: InChI=1S/C43H18F15N5/c44-29-26(30(45)36(51)41(56)35(29)50)23-16-5-4-15(60-16)21-10-11-22(63(21)13-14-3-1-2-12-59-14)25(28-33(48)39(54)43(58)40(55)34(28)49)20-9-8-19(62-20)24(18-7-6-17(23)61-18)27-31(46)37(52)42(57)38(53)32(27)47/h1-5,7-12,60-62H,6,13H2
• InChIKey: VDFZGYBYAZLQED-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 61.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.62
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin?

The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin (CID 90878306) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin.

What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin?

The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin is Fc1c(F)c(F)c(C2=C3CC=C(N3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc(n3Cc3ccccn3)-c3ccc2[nH]3)c(F)c1F.

What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin?

The InChIKey is VDFZGYBYAZLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H18F15N5/c44-29-26(30(45)36(51)41(56)35(29)50)23-16-5-4-15(60-16)21-10-11-22(63(21)13-14-3-1-2-12-59-14)25(28-33(48)39(54)43(58)40(55)34(28)49)20-9-8-19(62-20)24(18-7-6-17(23)61-18)27-31(46)37(52)42(57)38(53)32(27)47/h1-5,7-12,60-62H,6,13H2.

What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin?

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin has a molecular weight of 889.62 g/mol, XLogP of 9.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin is sourced from PubChem (CID 90878306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).