2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine

C52H10F30N2 — CID 122212464

IUPAC2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F)/C(C)=N/c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C52H10F30N2/c1-7(83-51-11(17-25(57)37(69)47(79)38(70)26(17)58)3-9(15-21(53)33(65)45(77)34(66)22(15)54)4-12(51)18-27(59)39(71)48(80)40(72)28(18)60)8(2)84-52-13(19-29(61)41(73)49(81)42(74)30(19)62)5-10(16-23(55)35(67)46(78)36(68)24(16)56)6-14(52)20-31(63)43(75)50(82)44(76)32(20)64/h3-6H,1-2H3/b83-7+,84-8+
InChIKeyIPOQMYGMPKFLQW-SNJCFXPFSA-N
MW1232.61 g/mol
LogP18.75
Rot. Bonds9

About 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine (PubChem CID 122212464) has the molecular formula C52H10F30N2 and a molecular weight of 1232.61 g/mol. Its IUPAC name is 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine
PubChem CID122212464
Molecular FormulaC52H10F30N2
Molecular Weight1232.61 g/mol
Exact Mass1232.04
IUPAC Name2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F)/C(C)=N/c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C52H10F30N2/c1-7(83-51-11(17-25(57)37(69)47(79)38(70)26(17)58)3-9(15-21(53)33(65)45(77)34(66)22(15)54)4-12(51)18-27(59)39(71)48(80)40(72)28(18)60)8(2)84-52-13(19-29(61)41(73)49(81)42(74)30(19)62)5-10(16-23(55)35(67)46(78)36(68)24(16)56)6-14(52)20-31(63)43(75)50(82)44(76)32(20)64/h3-6H,1-2H3/b83-7+,84-8+
InChIKeyIPOQMYGMPKFLQW-SNJCFXPFSA-N
XLogP18.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.61
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine (CID 122212464) is 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine is CC(=N\c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F)/C(C)=N/c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine?
The InChIKey is IPOQMYGMPKFLQW-SNJCFXPFSA-N. The full InChI is InChI=1S/C52H10F30N2/c1-7(83-51-11(17-25(57)37(69)47(79)38(70)26(17)58)3-9(15-21(53)33(65)45(77)34(66)22(15)54)4-12(51)18-27(59)39(71)48(80)40(72)28(18)60)8(2)84-52-13(19-29(61)41(73)49(81)42(74)30(19)62)5-10(16-23(55)35(67)46(78)36(68)24(16)56)6-14(52)20-31(63)43(75)50(82)44(76)32(20)64/h3-6H,1-2H3/b83-7+,84-8+.
What are the key properties of 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine has a molecular weight of 1232.61 g/mol, XLogP of 18.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2,4,6-tris(2,3,4,5,6-pentafluorophenyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 122212464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).