5,10,15-tris(2,6-difluorophenyl)-21H-corrin

C37H18F6N4 — CID 87498317

IUPAC5,10,15-tris(2,6-difluorophenyl)-21H-corrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=c2/cc/c([nH]2)=C2\C=CC1=N2
InChIInChI=1S/C37H18F6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyUWSYCTSQECQASR-QKUKPUCPSA-N
MW632.57 g/mol
LogP7.03
Rot. Bonds3

About 5,10,15-tris(2,6-difluorophenyl)-21H-corrin

5,10,15-tris(2,6-difluorophenyl)-21H-corrin (PubChem CID 87498317) has the molecular formula C37H18F6N4 and a molecular weight of 632.57 g/mol. Its IUPAC name is 5,10,15-tris(2,6-difluorophenyl)-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,6-difluorophenyl)-21H-corrin
PubChem CID87498317
Molecular FormulaC37H18F6N4
Molecular Weight632.57 g/mol
Exact Mass632.14
IUPAC Name5,10,15-tris(2,6-difluorophenyl)-21H-corrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=c2/cc/c([nH]2)=C2\C=CC1=N2
InChIInChI=1S/C37H18F6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyUWSYCTSQECQASR-QKUKPUCPSA-N
XLogP7.03
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,6-difluorophenyl)-21H-corrin?
The IUPAC name of 5,10,15-tris(2,6-difluorophenyl)-21H-corrin (CID 87498317) is 5,10,15-tris(2,6-difluorophenyl)-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,6-difluorophenyl)-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,6-difluorophenyl)-21H-corrin is Fc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=c2/cc/c([nH]2)=C2\C=CC1=N2.
What is the InChIKey of 5,10,15-tris(2,6-difluorophenyl)-21H-corrin?
The InChIKey is UWSYCTSQECQASR-QKUKPUCPSA-N. The full InChI is InChI=1S/C37H18F6N4/c38-18-4-1-5-19(39)32(18)35-26-12-10-24(44-26)25-11-13-27(45-25)36(33-20(40)6-2-7-21(33)41)29-15-17-31(47-29)37(30-16-14-28(35)46-30)34-22(42)8-3-9-23(34)43/h1-17,44H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+.
What are the key properties of 5,10,15-tris(2,6-difluorophenyl)-21H-corrin?
5,10,15-tris(2,6-difluorophenyl)-21H-corrin has a molecular weight of 632.57 g/mol, XLogP of 7.03, 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(2,6-difluorophenyl)-21H-corrin is sourced from PubChem (CID 87498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).