10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin

C27H9F11N4 — CID 87270445

IUPAC10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(C(F)(F)F)=c3/cc/c([nH]3)=C3\C=CC(=N3)/C(C(F)(F)F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C27H9F11N4/c28-21-18(22(29)24(31)25(32)23(21)30)17-11-3-7-15(41-11)19(26(33,34)35)13-5-1-9(39-13)10-2-6-14(40-10)20(27(36,37)38)16-8-4-12(17)42-16/h1-8,39H/b10-9-,17-11+,17-12+,19-13+,19-15+,20-14+,20-16+
InChIKeyMQZIUGCKFIWTLM-GIYJOMJUSA-N
MW598.38 g/mol
LogP5.81
Rot. Bonds1

About 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin

10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin (PubChem CID 87270445) has the molecular formula C27H9F11N4 and a molecular weight of 598.38 g/mol. Its IUPAC name is 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin.

Molecular Properties

Compound Name10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin
PubChem CID87270445
Molecular FormulaC27H9F11N4
Molecular Weight598.38 g/mol
Exact Mass598.07
IUPAC Name10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(C(F)(F)F)=c3/cc/c([nH]3)=C3\C=CC(=N3)/C(C(F)(F)F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C27H9F11N4/c28-21-18(22(29)24(31)25(32)23(21)30)17-11-3-7-15(41-11)19(26(33,34)35)13-5-1-9(39-13)10-2-6-14(40-10)20(27(36,37)38)16-8-4-12(17)42-16/h1-8,39H/b10-9-,17-11+,17-12+,19-13+,19-15+,20-14+,20-16+
InChIKeyMQZIUGCKFIWTLM-GIYJOMJUSA-N
XLogP5.81
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.38
LogP ≤ 55.81
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 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin?
The IUPAC name of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin (CID 87270445) is 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin.
What is the SMILES notation for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin?
The canonical SMILES for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(C(F)(F)F)=c3/cc/c([nH]3)=C3\C=CC(=N3)/C(C(F)(F)F)=C3/C=CC2=N3)c(F)c1F.
What is the InChIKey of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin?
The InChIKey is MQZIUGCKFIWTLM-GIYJOMJUSA-N. The full InChI is InChI=1S/C27H9F11N4/c28-21-18(22(29)24(31)25(32)23(21)30)17-11-3-7-15(41-11)19(26(33,34)35)13-5-1-9(39-13)10-2-6-14(40-10)20(27(36,37)38)16-8-4-12(17)42-16/h1-8,39H/b10-9-,17-11+,17-12+,19-13+,19-15+,20-14+,20-16+.
What are the key properties of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin?
10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin has a molecular weight of 598.38 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin is sourced from PubChem (CID 87270445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).