1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C27H24BNO — CID 102449075

IUPAC1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESc1ccc(C2(c3ccccc3)OB(c3cccc4ccccc34)N3CCCC32)cc1
InChIInChI=1S/C27H24BNO/c1-3-13-22(14-4-1)27(23-15-5-2-6-16-23)26-19-10-20-29(26)28(30-27)25-18-9-12-21-11-7-8-17-24(21)25/h1-9,11-18,26H,10,19-20H2
InChIKeyOGSUVHVAZIAJJY-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.97
Rot. Bonds3

About 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 102449075) has the molecular formula C27H24BNO and a molecular weight of 389.31 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID102449075
Molecular FormulaC27H24BNO
Molecular Weight389.31 g/mol
Exact Mass389.20
IUPAC Name1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESc1ccc(C2(c3ccccc3)OB(c3cccc4ccccc34)N3CCCC32)cc1
InChIInChI=1S/C27H24BNO/c1-3-13-22(14-4-1)27(23-15-5-2-6-16-23)26-19-10-20-29(26)28(30-27)25-18-9-12-21-11-7-8-17-24(21)25/h1-9,11-18,26H,10,19-20H2
InChIKeyOGSUVHVAZIAJJY-UHFFFAOYSA-N
XLogP4.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(3aR)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 57467592
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
CID 23420421
2-naphthalen-1-yl-1-[(2-naphthalen-1-ylpyrrolidin-1-yl)methyl]pyrrolidine
CID 143922780
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
CID 157404792
3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 143706828
CID 174164192
CID 174164192
(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
CID 101258147
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 68925330

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 102449075) is 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is c1ccc(C2(c3ccccc3)OB(c3cccc4ccccc34)N3CCCC32)cc1.
What is the InChIKey of 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is OGSUVHVAZIAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BNO/c1-3-13-22(14-4-1)27(23-15-5-2-6-16-23)26-19-10-20-29(26)28(30-27)25-18-9-12-21-11-7-8-17-24(21)25/h1-9,11-18,26H,10,19-20H2.
What are the key properties of 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 389.31 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 102449075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).