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

C37H12F14N4 — CID 162662283

IUPAC5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H12F14N4/c38-10-9-11(39)27(41)23(26(10)40)20-16-5-7-18(54-16)21(24-28(42)32(46)36(50)33(47)29(24)43)14-3-1-12(52-14)13-2-4-15(53-13)22(19-8-6-17(20)55-19)25-30(44)34(48)37(51)35(49)31(25)45/h1-9,52,54-55H/b13-12-,20-16+,20-17+,21-14+,21-18+,22-15+,22-19+
InChIKeySGDZUGSHDNMKQI-LLXWVGLBSA-N
MW778.50 g/mol
LogP11.64
Rot. Bonds3

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

5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162662283) has the molecular formula C37H12F14N4 and a molecular weight of 778.50 g/mol. Its IUPAC name is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162662283
Molecular FormulaC37H12F14N4
Molecular Weight778.50 g/mol
Exact Mass778.08
IUPAC Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H12F14N4/c38-10-9-11(39)27(41)23(26(10)40)20-16-5-7-18(54-16)21(24-28(42)32(46)36(50)33(47)29(24)43)14-3-1-12(52-14)13-2-4-15(53-13)22(19-8-6-17(20)55-19)25-30(44)34(48)37(51)35(49)31(25)45/h1-9,52,54-55H/b13-12-,20-16+,20-17+,21-14+,21-18+,22-15+,22-19+
InChIKeySGDZUGSHDNMKQI-LLXWVGLBSA-N
XLogP11.64
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.50
LogP ≤ 511.64
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 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (CID 162662283) is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(F)c(F)c(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F.
What is the InChIKey of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is SGDZUGSHDNMKQI-LLXWVGLBSA-N. The full InChI is InChI=1S/C37H12F14N4/c38-10-9-11(39)27(41)23(26(10)40)20-16-5-7-18(54-16)21(24-28(42)32(46)36(50)33(47)29(24)43)14-3-1-12(52-14)13-2-4-15(53-13)22(19-8-6-17(20)55-19)25-30(44)34(48)37(51)35(49)31(25)45/h1-9,52,54-55H/b13-12-,20-16+,20-17+,21-14+,21-18+,22-15+,22-19+.
What are the key properties of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 778.50 g/mol, XLogP of 11.64, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162662283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).