2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline

C33H28BNO2 — CID 142622035

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline
SMILESCC1(C)OB(c2nc3ccccc3cc2-c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)31-28(20-22-11-5-10-16-30(22)35-31)21-17-18-27-25-14-7-6-12-23(25)24-13-8-9-15-26(24)29(27)19-21/h5-20H,1-4H3
InChIKeyCQURTOLGKJVOPL-UHFFFAOYSA-N
MW481.40 g/mol
LogP7.66
Rot. Bonds2

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline (PubChem CID 142622035) has the molecular formula C33H28BNO2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline
PubChem CID142622035
Molecular FormulaC33H28BNO2
Molecular Weight481.40 g/mol
Exact Mass481.22
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline
SMILESCC1(C)OB(c2nc3ccccc3cc2-c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)31-28(20-22-11-5-10-16-30(22)35-31)21-17-18-27-25-14-7-6-12-23(25)24-13-8-9-15-26(24)29(27)19-21/h5-20H,1-4H3
InChIKeyCQURTOLGKJVOPL-UHFFFAOYSA-N
XLogP7.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 57.66
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'}

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Related Compounds

2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 155754244
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide
CID 158456131
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
2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 149264672
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067308
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-ylquinoline
CID 142621894
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-(1-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158470741

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline (CID 142622035) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline is CC1(C)OB(c2nc3ccccc3cc2-c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline?
The InChIKey is CQURTOLGKJVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)31-28(20-22-11-5-10-16-30(22)35-31)21-17-18-27-25-14-7-6-12-23(25)24-13-8-9-15-26(24)29(27)19-21/h5-20H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline has a molecular weight of 481.40 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-triphenylen-2-ylquinoline is sourced from PubChem (CID 142622035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).