2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H27BO3 — CID 177107419

IUPAC2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(B4OC(C)(C)C(C)(C)O4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)23-17-18-25-27(19-23)32-26-12-8-11-24(28(25)26)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-19H,1-4H3/i8D,11D,12D,17D,18D,19D
InChIKeyLBCRZVCYVSRLBU-PYQGYHKTSA-N
MW452.39 g/mol
LogP7.22
Rot. Bonds3

About 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177107419) has the molecular formula C30H27BO3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177107419
Molecular FormulaC30H27BO3
Molecular Weight452.39 g/mol
Exact Mass452.24
IUPAC Name2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(B4OC(C)(C)C(C)(C)O4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)23-17-18-25-27(19-23)32-26-12-8-11-24(28(25)26)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-19H,1-4H3/i8D,11D,12D,17D,18D,19D
InChIKeyLBCRZVCYVSRLBU-PYQGYHKTSA-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 ≤ 500452.39
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-[1,2,4,6,7,8-hexadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177107346
4,4,5,5-tetramethyl-2-[2,3,5,6-tetradeuterio-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,2-dioxaborolane
CID 168748563
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662505
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176767510
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662552
1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170662939
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107375
2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662791
4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 171731224

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177107419) is 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(B4OC(C)(C)C(C)(C)O4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LBCRZVCYVSRLBU-PYQGYHKTSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)23-17-18-25-27(19-23)32-26-12-8-11-24(28(25)26)22-15-13-21(14-16-22)20-9-6-5-7-10-20/h5-19H,1-4H3/i8D,11D,12D,17D,18D,19D.
What are the key properties of 2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 452.39 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-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177107419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).