2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C49H47B2N3O4 — CID 140901835

IUPAC2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)OC1(C)C
InChIInChI=1S/C49H47B2N3O4/c1-46(2)47(3,4)56-50(55-46)38-29-37(30-39(31-38)51-57-48(5,6)49(7,8)58-51)41-28-27-32-17-15-16-22-40(32)42(41)33-23-25-36(26-24-33)45-53-43(34-18-11-9-12-19-34)52-44(54-45)35-20-13-10-14-21-35/h9-31H,1-8H3
InChIKeyTVGCQDHIBHYSRF-UHFFFAOYSA-N
MW763.56 g/mol
LogP9.96
Rot. Bonds7

About 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140901835) has the molecular formula C49H47B2N3O4 and a molecular weight of 763.56 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID140901835
Molecular FormulaC49H47B2N3O4
Molecular Weight763.56 g/mol
Exact Mass763.38
IUPAC Name2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)OC1(C)C
InChIInChI=1S/C49H47B2N3O4/c1-46(2)47(3,4)56-50(55-46)38-29-37(30-39(31-38)51-57-48(5,6)49(7,8)58-51)41-28-27-32-17-15-16-22-40(32)42(41)33-23-25-36(26-24-33)45-53-43(34-18-11-9-12-19-34)52-44(54-45)35-20-13-10-14-21-35/h9-31H,1-8H3
InChIKeyTVGCQDHIBHYSRF-UHFFFAOYSA-N
XLogP9.96
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.56
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine, 2,4-dimethoxy-6-(1-pyrenyl)-
CID 76757
2,4-Diphenyl-6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 58340545
2,4-Diphenyl-6-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 68105794
2,4,6-Tris[4-(naphthalen-1-yl)phenyl]-1,3,5-triazine
CID 69407532
2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 101520682
2,4-Bis(3-anthracen-9-ylphenyl)-6-(4-anthracen-9-ylphenyl)-1,3,5-triazine
CID 101520684
2,4-Diphenyl-6-[3-(2-triphenylenyl)phenyl]-1,3,5-triazine
CID 118014055
2,4-Diphenyl-6-[4'-(2-triphenylenyl)[1,1'-biphenyl]-3-yl]-1,3,5-triazine
CID 118487435
2,4-Di(biphenyl-4-yl)-6-(3-(4,4,5,5-tetramethyl1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 123987767
2-[4-[1-(4-Fluorophenyl)-1-(4-methylphenyl)inden-2-yl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 68213505
2-[4-[9,10-Dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90362418
2,4-Diphenyl-6-(3'-(triphenylen-2-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117951567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140901835) is 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)OC1(C)C.
What is the InChIKey of 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is TVGCQDHIBHYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47B2N3O4/c1-46(2)47(3,4)56-50(55-46)38-29-37(30-39(31-38)51-57-48(5,6)49(7,8)58-51)41-28-27-32-17-15-16-22-40(32)42(41)33-23-25-36(26-24-33)45-53-43(34-18-11-9-12-19-34)52-44(54-45)35-20-13-10-14-21-35/h9-31H,1-8H3.
What are the key properties of 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 763.56 g/mol, XLogP of 9.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140901835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).