5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline

C31H28BNO2 — CID 162398670

IUPAC5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
SMILESCC1(C)OB(c2ccc3ccccc3c2-c2ccc(-c3ccccc3)c3cccnc23)OC1(C)C
InChIInChI=1S/C31H28BNO2/c1-30(2)31(3,4)35-32(34-30)27-19-16-22-13-8-9-14-24(22)28(27)26-18-17-23(21-11-6-5-7-12-21)25-15-10-20-33-29(25)26/h5-20H,1-4H3
InChIKeyXJJIGBXVMXYZKK-UHFFFAOYSA-N
MW457.38 g/mol
LogP7.02
Rot. Bonds3

About 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline

5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline (PubChem CID 162398670) has the molecular formula C31H28BNO2 and a molecular weight of 457.38 g/mol. Its IUPAC name is 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline.

Molecular Properties

Compound Name5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
PubChem CID162398670
Molecular FormulaC31H28BNO2
Molecular Weight457.38 g/mol
Exact Mass457.22
IUPAC Name5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
SMILESCC1(C)OB(c2ccc3ccccc3c2-c2ccc(-c3ccccc3)c3cccnc23)OC1(C)C
InChIInChI=1S/C31H28BNO2/c1-30(2)31(3,4)35-32(34-30)27-19-16-22-13-8-9-14-24(22)28(27)26-18-17-23(21-11-6-5-7-12-21)25-15-10-20-33-29(25)26/h5-20H,1-4H3
InChIKeyXJJIGBXVMXYZKK-UHFFFAOYSA-N
XLogP7.02
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 57.02
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

Benzo(F)Quinoline
CID 6796
Benzo(h)quinoline
CID 9191
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133
Naphtho(2,1-f)quinoline
CID 9173
Naphtho(2,1,8-def)quinoline
CID 9408
4-[(E)-2-benzo[f]quinolin-1-ylvinyl]-N,N-dimethyl-aniline
CID 5904653
1-(1-Naphthylmethyl)quinolinium chloride
CID 103359
2-[(Z)-(1-ethyl-7-methylquinolin-4(1H)-ylidene)methyl]-1-methylquinolinium
CID 16193144
4-[[4-(5,7-Dimethyl-4-phenyl-6-quinolyl)phenyl]methyl]morpholine
CID 126594047
4-Azachrysene
CID 9174
7,8-Benzlepidine
CID 97264

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline?
The IUPAC name of 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline (CID 162398670) is 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline.
What is the SMILES notation for 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline?
The canonical SMILES for 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline is CC1(C)OB(c2ccc3ccccc3c2-c2ccc(-c3ccccc3)c3cccnc23)OC1(C)C.
What is the InChIKey of 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline?
The InChIKey is XJJIGBXVMXYZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BNO2/c1-30(2)31(3,4)35-32(34-30)27-19-16-22-13-8-9-14-24(22)28(27)26-18-17-23(21-11-6-5-7-12-21)25-15-10-20-33-29(25)26/h5-20H,1-4H3.
What are the key properties of 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline?
5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline has a molecular weight of 457.38 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline is sourced from PubChem (CID 162398670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).