2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C46H39BF15N2- — CID 5232937

IUPAC2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C46H39BF15N2/c1-17(2)22-12-10-13-23(18(3)4)45(22)63-21(9)26(64-46-24(19(5)6)14-11-15-25(46)20(7)8)16-47(27-30(48)36(54)42(60)37(55)31(27)49,28-32(50)38(56)43(61)39(57)33(28)51)29-34(52)40(58)44(62)41(59)35(29)53/h10-15,17-20H,16H2,1-9H3/q-1/b63-21+,64-26-
InChIKeyXKQVOZYFQONZRS-WSDNREFSSA-N
MW915.61 g/mol
LogP13.30
Rot. Bonds12

About 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 5232937) has the molecular formula C46H39BF15N2- and a molecular weight of 915.61 g/mol. Its IUPAC name is 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID5232937
Molecular FormulaC46H39BF15N2-
Molecular Weight915.61 g/mol
Exact Mass915.30
IUPAC Name2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C(C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C46H39BF15N2/c1-17(2)22-12-10-13-23(18(3)4)45(22)63-21(9)26(64-46-24(19(5)6)14-11-15-25(46)20(7)8)16-47(27-30(48)36(54)42(60)37(55)31(27)49,28-32(50)38(56)43(61)39(57)33(28)51)29-34(52)40(58)44(62)41(59)35(29)53/h10-15,17-20H,16H2,1-9H3/q-1/b63-21+,64-26-
InChIKeyXKQVOZYFQONZRS-WSDNREFSSA-N
XLogP13.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.61
LogP ≤ 513.30
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 5232937) is 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=N\c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is XKQVOZYFQONZRS-WSDNREFSSA-N. The full InChI is InChI=1S/C46H39BF15N2/c1-17(2)22-12-10-13-23(18(3)4)45(22)63-21(9)26(64-46-24(19(5)6)14-11-15-25(46)20(7)8)16-47(27-30(48)36(54)42(60)37(55)31(27)49,28-32(50)38(56)43(61)39(57)33(28)51)29-34(52)40(58)44(62)41(59)35(29)53/h10-15,17-20H,16H2,1-9H3/q-1/b63-21+,64-26-.
What are the key properties of 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 915.61 g/mol, XLogP of 13.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[2,6-di(propan-2-yl)phenyl]imino]butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 5232937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).