2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H27BO3 — CID 176753870

IUPAC2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3oc(-c4ccccc4)c(-c4ccccc4)c3c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)24-19-25-27(23-18-12-11-17-22(23)24)26(20-13-7-5-8-14-20)28(32-25)21-15-9-6-10-16-21/h5-19H,1-4H3
InChIKeyGKJKMLUMACZPRH-UHFFFAOYSA-N
MW446.36 g/mol
LogP7.22
Rot. Bonds3

About 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176753870) has the molecular formula C30H27BO3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID176753870
Molecular FormulaC30H27BO3
Molecular Weight446.36 g/mol
Exact Mass446.21
IUPAC Name2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3oc(-c4ccccc4)c(-c4ccccc4)c3c3ccccc23)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)24-19-25-27(23-18-12-11-17-22(23)24)26(20-13-7-5-8-14-20)28(32-25)21-15-9-6-10-16-21/h5-19H,1-4H3
InChIKeyGKJKMLUMACZPRH-UHFFFAOYSA-N
XLogP7.22
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094722
4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane
CID 177271918
4,6-dimethyl-2,3,5-triphenyl-1-benzofuran
CID 102583822
12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 140788226
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
2-phenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 149196459
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
CID 58479663
1,2-diphenyl-7-(10-phenylanthracen-9-yl)benzo[e][1]benzofuran
CID 155597210

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176753870) is 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3oc(-c4ccccc4)c(-c4ccccc4)c3c3ccccc23)OC1(C)C.
What is the InChIKey of 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GKJKMLUMACZPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)24-19-25-27(23-18-12-11-17-22(23)24)26(20-13-7-5-8-14-20)28(32-25)21-15-9-6-10-16-21/h5-19H,1-4H3.
What are the key properties of 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 446.36 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176753870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).