2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline

C36H31BN2O3 — CID 163582626

IUPAC2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline
SMILESCC1(C)OB(c2cccc3oc4ccc(-c5ccc6ccc7c(c6n5)NC(c5ccccc5)C=C7)cc4c23)OC1(C)C
InChIInChI=1S/C36H31BN2O3/c1-35(2)36(3,4)42-37(41-35)27-11-8-12-31-32(27)26-21-25(17-20-30(26)40-31)29-19-16-24-14-13-23-15-18-28(22-9-6-5-7-10-22)38-33(23)34(24)39-29/h5-21,28,38H,1-4H3
InChIKeyGIVJZUIXBBDBPJ-UHFFFAOYSA-N
MW550.47 g/mol
LogP8.28
Rot. Bonds3

About 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline

2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline (PubChem CID 163582626) has the molecular formula C36H31BN2O3 and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline
PubChem CID163582626
Molecular FormulaC36H31BN2O3
Molecular Weight550.47 g/mol
Exact Mass550.24
IUPAC Name2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline
SMILESCC1(C)OB(c2cccc3oc4ccc(-c5ccc6ccc7c(c6n5)NC(c5ccccc5)C=C7)cc4c23)OC1(C)C
InChIInChI=1S/C36H31BN2O3/c1-35(2)36(3,4)42-37(41-35)27-11-8-12-31-32(27)26-21-25(17-20-30(26)40-31)29-19-16-24-14-13-23-15-18-28(22-9-6-5-7-10-22)38-33(23)34(24)39-29/h5-21,28,38H,1-4H3
InChIKeyGIVJZUIXBBDBPJ-UHFFFAOYSA-N
XLogP8.28
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
2-[3-(2,4-diphenylquinazolin-6-yl)phenyl]-9-naphthalen-1-yl-1,2-dihydro-1,10-phenanthroline
CID 176785173
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
3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzothiophene 5,5-dioxide
CID 169131800
4,4,5,5-tetramethyl-2-[8-(5-methylidenedibenzothiophen-3-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 169131617
19-(4-phenanthren-9-ylnaphthalen-1-yl)-10-oxa-2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17-nonaene
CID 163906595
2-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
2-(10-fluoronaphtho[2,1-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177271320
2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 176740304
2,9-bis(4-dibenzofuran-2-ylphenyl)-1,10-phenanthroline
CID 90050213
1-methyl-9-[3-(10-methyl-9-phenyl-9H-1,10-phenanthrolin-2-yl)phenyl]-2-phenyl-2H-1,10-phenanthroline
CID 143424069

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline (CID 163582626) is 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline is CC1(C)OB(c2cccc3oc4ccc(-c5ccc6ccc7c(c6n5)NC(c5ccccc5)C=C7)cc4c23)OC1(C)C.
What is the InChIKey of 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline?
The InChIKey is GIVJZUIXBBDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2O3/c1-35(2)36(3,4)42-37(41-35)27-11-8-12-31-32(27)26-21-25(17-20-30(26)40-31)29-19-16-24-14-13-23-15-18-28(22-9-6-5-7-10-22)38-33(23)34(24)39-29/h5-21,28,38H,1-4H3.
What are the key properties of 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline?
2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline has a molecular weight of 550.47 g/mol, XLogP of 8.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,2-dihydro-1,10-phenanthroline is sourced from PubChem (CID 163582626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).