2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium

C39H33BN3O3+ — CID 142509831

IUPAC2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium
SMILESCC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)[nH+]c(-c6cccc(-c7ccccc7)c6)n5)c4c3c2)OC1(C)C
InChIInChI=1S/C39H32BN3O3/c1-38(2)39(3,4)46-40(45-38)29-21-22-32-31(24-29)34-30(19-12-20-33(34)44-32)37-42-35(26-15-9-6-10-16-26)41-36(43-37)28-18-11-17-27(23-28)25-13-7-5-8-14-25/h5-24H,1-4H3/p+1
InChIKeyKIEHRMSTVADXPM-UHFFFAOYSA-O
MW602.52 g/mol
LogP8.16
Rot. Bonds5

About 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium

2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium (PubChem CID 142509831) has the molecular formula C39H33BN3O3+ and a molecular weight of 602.52 g/mol. Its IUPAC name is 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium
PubChem CID142509831
Molecular FormulaC39H33BN3O3+
Molecular Weight602.52 g/mol
Exact Mass602.26
IUPAC Name2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium
SMILESCC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)[nH+]c(-c6cccc(-c7ccccc7)c6)n5)c4c3c2)OC1(C)C
InChIInChI=1S/C39H32BN3O3/c1-38(2)39(3,4)46-40(45-38)29-21-22-32-31(24-29)34-30(19-12-20-33(34)44-32)37-42-35(26-15-9-6-10-16-26)41-36(43-37)28-18-11-17-27(23-28)25-13-7-5-8-14-25/h5-24H,1-4H3/p+1
InChIKeyKIEHRMSTVADXPM-UHFFFAOYSA-O
XLogP8.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium with MolForge

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Related Compounds

2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 157145103
4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160968056
19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene
CID 156643457
11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 165166724
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium
CID 142352985
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2,4-diphenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946169

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium?
The IUPAC name of 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium (CID 142509831) is 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium.
What is the SMILES notation for 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium?
The canonical SMILES for 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium is CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)[nH+]c(-c6cccc(-c7ccccc7)c6)n5)c4c3c2)OC1(C)C.
What is the InChIKey of 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium?
The InChIKey is KIEHRMSTVADXPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H32BN3O3/c1-38(2)39(3,4)46-40(45-38)29-21-22-32-31(24-29)34-30(19-12-20-33(34)44-32)37-42-35(26-15-9-6-10-16-26)41-36(43-37)28-18-11-17-27(23-28)25-13-7-5-8-14-25/h5-24H,1-4H3/p+1.
What are the key properties of 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium?
2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium has a molecular weight of 602.52 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium is sourced from PubChem (CID 142509831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).