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

C37H14F12N4 — CID 136825567

IUPAC5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H14F12N4/c38-12-9-13(39)33(45)29(32(12)44)26-20-3-1-18(50-20)19-2-4-21(51-19)27(30-34(46)14(40)10-15(41)35(30)47)23-6-8-25(53-23)28(24-7-5-22(26)52-24)31-36(48)16(42)11-17(43)37(31)49/h1-11,50,52-53H/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+
InChIKeyBUOVNZBVLBVVSQ-VRNXPLIMSA-N
MW742.52 g/mol
LogP11.37
Rot. Bonds3

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

5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 136825567) has the molecular formula C37H14F12N4 and a molecular weight of 742.52 g/mol. Its IUPAC name is 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID136825567
Molecular FormulaC37H14F12N4
Molecular Weight742.52 g/mol
Exact Mass742.10
IUPAC Name5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H14F12N4/c38-12-9-13(39)33(45)29(32(12)44)26-20-3-1-18(50-20)19-2-4-21(51-19)27(30-34(46)14(40)10-15(41)35(30)47)23-6-8-25(53-23)28(24-7-5-22(26)52-24)31-36(48)16(42)11-17(43)37(31)49/h1-11,50,52-53H/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+
InChIKeyBUOVNZBVLBVVSQ-VRNXPLIMSA-N
XLogP11.37
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.52
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (CID 136825567) is 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1F.
What is the InChIKey of 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is BUOVNZBVLBVVSQ-VRNXPLIMSA-N. The full InChI is InChI=1S/C37H14F12N4/c38-12-9-13(39)33(45)29(32(12)44)26-20-3-1-18(50-20)19-2-4-21(51-19)27(30-34(46)14(40)10-15(41)35(30)47)23-6-8-25(53-23)28(24-7-5-22(26)52-24)31-36(48)16(42)11-17(43)37(31)49/h1-11,50,52-53H/b19-18-,26-20+,26-22+,27-21+,27-23+,28-24+,28-25+.
What are the key properties of 5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 742.52 g/mol, XLogP of 11.37, 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(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136825567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).