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

C37H11F15N4 — CID 135405350

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C37H11F15N4/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/h1-8,53,55-56H/b10-9-,17-11+,17-13+,18-12+,18-14+,19-15+,19-16+
InChIKeyZGTCIIKWKRGYFY-IXCVTHGBSA-N
MW796.49 g/mol
LogP11.78
Rot. Bonds3

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

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 135405350) has the molecular formula C37H11F15N4 and a molecular weight of 796.49 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID135405350
Molecular FormulaC37H11F15N4
Molecular Weight796.49 g/mol
Exact Mass796.07
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C37H11F15N4/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/h1-8,53,55-56H/b10-9-,17-11+,17-13+,18-12+,18-14+,19-15+,19-16+
InChIKeyZGTCIIKWKRGYFY-IXCVTHGBSA-N
XLogP11.78
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.49
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin (CID 135405350) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin is Fc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is ZGTCIIKWKRGYFY-IXCVTHGBSA-N. The full InChI is InChI=1S/C37H11F15N4/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/h1-8,53,55-56H/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)-22,23-dihydro-21H-corrin?
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 796.49 g/mol, XLogP of 11.78, 3 rotatable bonds, 3 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 135405350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).