2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine

C28H30B2N2O2 — CID 132539821

IUPAC2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine
SMILESCC1(C)CNB(c2ccc3ccccc3c2-c2c(B3NCC(C)(C)O3)ccc3ccccc23)O1
InChIInChI=1S/C28H30B2N2O2/c1-27(2)17-31-29(33-27)23-15-13-19-9-5-7-11-21(19)25(23)26-22-12-8-6-10-20(22)14-16-24(26)30-32-18-28(3,4)34-30/h5-16,31-32H,17-18H2,1-4H3
InChIKeyCFEBLELBOXXFGE-UHFFFAOYSA-N
MW448.18 g/mol
LogP3.85
Rot. Bonds3

About 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine

2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine (PubChem CID 132539821) has the molecular formula C28H30B2N2O2 and a molecular weight of 448.18 g/mol. Its IUPAC name is 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine
PubChem CID132539821
Molecular FormulaC28H30B2N2O2
Molecular Weight448.18 g/mol
Exact Mass448.25
IUPAC Name2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine
SMILESCC1(C)CNB(c2ccc3ccccc3c2-c2c(B3NCC(C)(C)O3)ccc3ccccc23)O1
InChIInChI=1S/C28H30B2N2O2/c1-27(2)17-31-29(33-27)23-15-13-19-9-5-7-11-21(19)25(23)26-22-12-8-6-10-20(22)14-16-24(26)30-32-18-28(3,4)34-30/h5-16,31-32H,17-18H2,1-4H3
InChIKeyCFEBLELBOXXFGE-UHFFFAOYSA-N
XLogP3.85
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.18
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12,12,14,14-tetramethyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11792273
2-[3-methyl-4-(2-methylnaphthalen-1-yl)naphthalen-1-yl]-1,3,2-dioxaborolane
CID 142690056
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
(4R,5R)-2-[1-[2-[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolan-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(2-methoxypropan-2-yl)-1,3,2-dioxaborolane
CID 11250981
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
2,2-dimethyl-1,3-dihydrobenzo[f][1,4]benzoxazine
CID 84621824
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
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CID 144938625

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine?
The IUPAC name of 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine (CID 132539821) is 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine.
What is the SMILES notation for 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine?
The canonical SMILES for 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine is CC1(C)CNB(c2ccc3ccccc3c2-c2c(B3NCC(C)(C)O3)ccc3ccccc23)O1.
What is the InChIKey of 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine?
The InChIKey is CFEBLELBOXXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30B2N2O2/c1-27(2)17-31-29(33-27)23-15-13-19-9-5-7-11-21(19)25(23)26-22-12-8-6-10-20(22)14-16-24(26)30-32-18-28(3,4)34-30/h5-16,31-32H,17-18H2,1-4H3.
What are the key properties of 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine?
2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine has a molecular weight of 448.18 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5,5-dimethyl-1,3,2-oxazaborolidin-2-yl)naphthalen-1-yl]naphthalen-2-yl]-5,5-dimethyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 132539821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).