1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine

C40H45BF3NO2Si — CID 172516571

IUPAC1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine
SMILESCC(C)[Si](C#Cc1c(F)c(F)c(F)c2cc(N=C(c3ccccc3)c3ccccc3)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C
InChIInChI=1S/C40H45BF3NO2Si/c1-25(2)48(26(3)4,27(5)6)22-21-31-34-32(36(43)37(44)35(31)42)23-30(24-33(34)41-46-39(7,8)40(9,10)47-41)45-38(28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,23-27H,1-10H3
InChIKeyMSSBZBSQFRYUSM-UHFFFAOYSA-N
MW667.70 g/mol
LogP10.29
Rot. Bonds7

About 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine

1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine (PubChem CID 172516571) has the molecular formula C40H45BF3NO2Si and a molecular weight of 667.70 g/mol. Its IUPAC name is 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine.

Molecular Properties

Compound Name1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine
PubChem CID172516571
Molecular FormulaC40H45BF3NO2Si
Molecular Weight667.70 g/mol
Exact Mass667.33
IUPAC Name1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine
SMILESCC(C)[Si](C#Cc1c(F)c(F)c(F)c2cc(N=C(c3ccccc3)c3ccccc3)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C
InChIInChI=1S/C40H45BF3NO2Si/c1-25(2)48(26(3)4,27(5)6)22-21-31-34-32(36(43)37(44)35(31)42)23-30(24-33(34)41-46-39(7,8)40(9,10)47-41)45-38(28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,23-27H,1-10H3
InChIKeyMSSBZBSQFRYUSM-UHFFFAOYSA-N
XLogP10.29
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.70
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine?
The IUPAC name of 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine (CID 172516571) is 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine.
What is the SMILES notation for 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine?
The canonical SMILES for 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine is CC(C)[Si](C#Cc1c(F)c(F)c(F)c2cc(N=C(c3ccccc3)c3ccccc3)cc(B3OC(C)(C)C(C)(C)O3)c12)(C(C)C)C(C)C.
What is the InChIKey of 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine?
The InChIKey is MSSBZBSQFRYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45BF3NO2Si/c1-25(2)48(26(3)4,27(5)6)22-21-31-34-32(36(43)37(44)35(31)42)23-30(24-33(34)41-46-39(7,8)40(9,10)47-41)45-38(28-17-13-11-14-18-28)29-19-15-12-16-20-29/h11-20,23-27H,1-10H3.
What are the key properties of 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine?
1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine has a molecular weight of 667.70 g/mol, XLogP of 10.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-N-[6,7,8-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]methanimine is sourced from PubChem (CID 172516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).