5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin

C37H9F15N4 — CID 170920513

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F
InChIInChI=1S/C37H9F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-11-3-1-9(53-11)10-2-4-12(54-10)18(21-25(40)31(46)36(51)32(47)26(21)41)14-6-8-16(56-14)19(15-7-5-13(17)55-15)22-27(42)33(48)37(52)34(49)28(22)43/h1-8,55H/b10-9-,17-11+,17-13+,18-12+,18-14+,19-15+,19-16+
InChIKeySNTSHLPHJRPUDE-IXCVTHGBSA-N
MW794.48 g/mol
LogP8.17
Rot. Bonds3

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin (PubChem CID 170920513) has the molecular formula C37H9F15N4 and a molecular weight of 794.48 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin
PubChem CID170920513
Molecular FormulaC37H9F15N4
Molecular Weight794.48 g/mol
Exact Mass794.06
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F
InChIInChI=1S/C37H9F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-11-3-1-9(53-11)10-2-4-12(54-10)18(21-25(40)31(46)36(51)32(47)26(21)41)14-6-8-16(56-14)19(15-7-5-13(17)55-15)22-27(42)33(48)37(52)34(49)28(22)43/h1-8,55H/b10-9-,17-11+,17-13+,18-12+,18-14+,19-15+,19-16+
InChIKeySNTSHLPHJRPUDE-IXCVTHGBSA-N
XLogP8.17
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.48
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin (CID 170920513) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The InChIKey is SNTSHLPHJRPUDE-IXCVTHGBSA-N. The full InChI is InChI=1S/C37H9F15N4/c38-23-20(24(39)30(45)35(50)29(23)44)17-11-3-1-9(53-11)10-2-4-12(54-10)18(21-25(40)31(46)36(51)32(47)26(21)41)14-6-8-16(56-14)19(15-7-5-13(17)55-15)22-27(42)33(48)37(52)34(49)28(22)43/h1-8,55H/b10-9-,17-11+,17-13+,18-12+,18-14+,19-15+,19-16+.
What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin has a molecular weight of 794.48 g/mol, XLogP of 8.17, 3 rotatable bonds, 1 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)-22H-corrin is sourced from PubChem (CID 170920513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).