1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C39H36BNO2 — CID 18640442

IUPAC1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc2cc([C@H](C)CB3OC(c4ccc5ccccc5c4)(c4ccc5ccccc5c4)C4CCCN34)ccc2c1
InChIInChI=1S/C39H36BNO2/c1-27(30-13-14-34-25-37(42-2)20-17-33(34)22-30)26-40-41-21-7-12-38(41)39(43-40,35-18-15-28-8-3-5-10-31(28)23-35)36-19-16-29-9-4-6-11-32(29)24-36/h3-6,8-11,13-20,22-25,27,38H,7,12,21,26H2,1-2H3/t27-,38?/m1/s1
InChIKeyFYUDPCHVNRXZQW-FFTVHEIDSA-N
MW561.53 g/mol
LogP9.18
Rot. Bonds6

About 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 18640442) has the molecular formula C39H36BNO2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID18640442
Molecular FormulaC39H36BNO2
Molecular Weight561.53 g/mol
Exact Mass561.28
IUPAC Name1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc2cc([C@H](C)CB3OC(c4ccc5ccccc5c4)(c4ccc5ccccc5c4)C4CCCN34)ccc2c1
InChIInChI=1S/C39H36BNO2/c1-27(30-13-14-34-25-37(42-2)20-17-33(34)22-30)26-40-41-21-7-12-38(41)39(43-40,35-18-15-28-8-3-5-10-31(28)23-35)36-19-16-29-9-4-6-11-32(29)24-36/h3-6,8-11,13-20,22-25,27,38H,7,12,21,26H2,1-2H3/t27-,38?/m1/s1
InChIKeyFYUDPCHVNRXZQW-FFTVHEIDSA-N
XLogP9.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 18640442) is 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is COc1ccc2cc([C@H](C)CB3OC(c4ccc5ccccc5c4)(c4ccc5ccccc5c4)C4CCCN34)ccc2c1.
What is the InChIKey of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is FYUDPCHVNRXZQW-FFTVHEIDSA-N. The full InChI is InChI=1S/C39H36BNO2/c1-27(30-13-14-34-25-37(42-2)20-17-33(34)22-30)26-40-41-21-7-12-38(41)39(43-40,35-18-15-28-8-3-5-10-31(28)23-35)36-19-16-29-9-4-6-11-32(29)24-36/h3-6,8-11,13-20,22-25,27,38H,7,12,21,26H2,1-2H3/t27-,38?/m1/s1.
What are the key properties of 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 561.53 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 18640442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).