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

C37H13F13N4 — CID 162676668

IUPAC10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(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)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H13F13N4/c38-11-9-12(39)30(43)26(29(11)42)23-17-3-1-15(51-17)16-2-4-18(52-16)24(27-31(44)13(40)10-14(41)32(27)45)20-6-8-22(54-20)25(21-7-5-19(23)53-21)28-33(46)35(48)37(50)36(49)34(28)47/h1-10,51,53-54H/b16-15-,23-17+,23-19+,24-18+,24-20+,25-21+,25-22+
InChIKeyUEBGUBNJSHANKI-AEPFWCTLSA-N
MW760.51 g/mol
LogP11.51
Rot. Bonds3

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

10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162676668) has the molecular formula C37H13F13N4 and a molecular weight of 760.51 g/mol. Its IUPAC name is 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162676668
Molecular FormulaC37H13F13N4
Molecular Weight760.51 g/mol
Exact Mass760.09
IUPAC Name10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(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)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F
InChIInChI=1S/C37H13F13N4/c38-11-9-12(39)30(43)26(29(11)42)23-17-3-1-15(51-17)16-2-4-18(52-16)24(27-31(44)13(40)10-14(41)32(27)45)20-6-8-22(54-20)25(21-7-5-19(23)53-21)28-33(46)35(48)37(50)36(49)34(28)47/h1-10,51,53-54H/b16-15-,23-17+,23-19+,24-18+,24-20+,25-21+,25-22+
InChIKeyUEBGUBNJSHANKI-AEPFWCTLSA-N
XLogP11.51
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.51
LogP ≤ 511.51
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 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin (CID 162676668) is 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(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)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1F.
What is the InChIKey of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is UEBGUBNJSHANKI-AEPFWCTLSA-N. The full InChI is InChI=1S/C37H13F13N4/c38-11-9-12(39)30(43)26(29(11)42)23-17-3-1-15(51-17)16-2-4-18(52-16)24(27-31(44)13(40)10-14(41)32(27)45)20-6-8-22(54-20)25(21-7-5-19(23)53-21)28-33(46)35(48)37(50)36(49)34(28)47/h1-10,51,53-54H/b16-15-,23-17+,23-19+,24-18+,24-20+,25-21+,25-22+.
What are the key properties of 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin?
10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 760.51 g/mol, XLogP of 11.51, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162676668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).