2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

C24H23BN2O2 — CID 58340445

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C
InChIInChI=1S/C24H23BN2O2/c1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20/h5-15H,1-4H3
InChIKeyYTSQVSGVYYDWKN-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.75
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 58340445) has the molecular formula C24H23BN2O2 and a molecular weight of 382.27 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
PubChem CID58340445
Molecular FormulaC24H23BN2O2
Molecular Weight382.27 g/mol
Exact Mass382.19
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C
InChIInChI=1S/C24H23BN2O2/c1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20/h5-15H,1-4H3
InChIKeyYTSQVSGVYYDWKN-UHFFFAOYSA-N
XLogP4.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.75
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'}

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Related Compounds

2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 154660215
4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 162132774
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
CID 154660217
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 150527435
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
CID 67042001
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
4-chloro-2-phenyl-1,10-phenanthroline;methane;palladium;2-phenyl-4-[4-[10-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,10-phenanthroline;4,4,5,5-tetramethyl-2-[4-[10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 160710132
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine
CID 90224392
21-(4-bromophenyl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158845723
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 58340445) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is YTSQVSGVYYDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN2O2/c1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20/h5-15H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 382.27 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58340445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).