4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane

C30H34B2O4 — CID 58174852

IUPAC4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C30H34B2O4/c1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19/h9-18H,1-8H3
InChIKeyPGKQJNOISHJIBI-UHFFFAOYSA-N
MW480.22 g/mol
LogP5.74
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (PubChem CID 58174852) has the molecular formula C30H34B2O4 and a molecular weight of 480.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
PubChem CID58174852
Molecular FormulaC30H34B2O4
Molecular Weight480.22 g/mol
Exact Mass480.26
IUPAC Name4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C30H34B2O4/c1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19/h9-18H,1-8H3
InChIKeyPGKQJNOISHJIBI-UHFFFAOYSA-N
XLogP5.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.22
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 140705394
2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58501190
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157477804
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 164741745

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (CID 58174852) is 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c4ccccc4c3c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is PGKQJNOISHJIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34B2O4/c1-27(2)28(3,4)34-31(33-27)19-13-15-23-24-16-14-20(32-35-29(5,6)30(7,8)36-32)18-26(24)22-12-10-9-11-21(22)25(23)17-19/h9-18H,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 480.22 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58174852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).