4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane

C35H27BO3 — CID 163218476

IUPAC4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
SMILESCC1OB(c2ccc3c(c2)oc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)OC1(C)C
InChIInChI=1S/C35H27BO3/c1-21-35(2,3)39-36(38-21)23-16-18-30-31-14-8-13-24(34(31)37-33(30)20-23)22-15-17-29-27-11-5-4-9-25(27)26-10-6-7-12-28(26)32(29)19-22/h4-21H,1-3H3
InChIKeySSNCJNQPDRAFIE-UHFFFAOYSA-N
MW506.41 g/mol
LogP8.62
Rot. Bonds2

About 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane

4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane (PubChem CID 163218476) has the molecular formula C35H27BO3 and a molecular weight of 506.41 g/mol. Its IUPAC name is 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
PubChem CID163218476
Molecular FormulaC35H27BO3
Molecular Weight506.41 g/mol
Exact Mass506.21
IUPAC Name4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
SMILESCC1OB(c2ccc3c(c2)oc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)OC1(C)C
InChIInChI=1S/C35H27BO3/c1-21-35(2,3)39-36(38-21)23-16-18-30-31-14-8-13-24(34(31)37-33(30)20-23)22-15-17-29-27-11-5-4-9-25(27)26-10-6-7-12-28(26)32(29)19-22/h4-21H,1-3H3
InChIKeySSNCJNQPDRAFIE-UHFFFAOYSA-N
XLogP8.62
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane with MolForge

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Launch Full Analysis

Related Compounds

4-(11-dibenzofuran-4-yl-6,7-dimethyltriphenylen-2-yl)dibenzofuran
CID 144568493
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826
5-(9,9-dimethyl-7-triphenylen-2-ylfluoren-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163474399
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681
1-chloro-6-triphenylen-2-yldibenzofuran;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane;uranium
CID 158232144
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
4-[3-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]dibenzofuran
CID 121444171
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
2-dibenzofuran-4-yl-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166953249
2,4-diphenyl-6-(7-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166048411
4,4,5,5-tetramethyl-2-(6-naphtho[2,3-b][1]benzofuran-9-yldibenzofuran-4-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(7-naphtho[3,2-b][1]benzofuran-8-yldibenzofuran-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(8-naphtho[7,6-b][1]benzofuran-7-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158464335

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane (CID 163218476) is 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane is CC1OB(c2ccc3c(c2)oc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)OC1(C)C.
What is the InChIKey of 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane?
The InChIKey is SSNCJNQPDRAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BO3/c1-21-35(2,3)39-36(38-21)23-16-18-30-31-14-8-13-24(34(31)37-33(30)20-23)22-15-17-29-27-11-5-4-9-25(27)26-10-6-7-12-28(26)32(29)19-22/h4-21H,1-3H3.
What are the key properties of 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane?
4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane has a molecular weight of 506.41 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163218476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).