2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene

C42H46BBrF3NO4 — CID 157161365

IUPAC2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene
SMILESBrc1ccc2ccccc2c1.CC1CC1[B-]12OC(=O)C[N+]1([C@H]1CC3C[C@@H]([C@@H]1C)C3(C)C)CC(=O)O2.FC(F)(F)C1CC1c1ccc2ccccc2c1
InChIInChI=1S/C18H28BNO4.C14H11F3.C10H7Br/c1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10/h10-15H,5-9H2,1-4H3;1-7,12-13H,8H2;1-7H/t10?,11-,12?,13-,14?,15-,19?,20?;;/m0../s1
InChIKeyAMKJWKOCQQNDRF-YAAYLZBXSA-N
MW776.54 g/mol
LogP10.44
Rot. Bonds3

About 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene

2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene (PubChem CID 157161365) has the molecular formula C42H46BBrF3NO4 and a molecular weight of 776.54 g/mol. Its IUPAC name is 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene.

Molecular Properties

Compound Name2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene
PubChem CID157161365
Molecular FormulaC42H46BBrF3NO4
Molecular Weight776.54 g/mol
Exact Mass775.27
IUPAC Name2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene
SMILESBrc1ccc2ccccc2c1.CC1CC1[B-]12OC(=O)C[N+]1([C@H]1CC3C[C@@H]([C@@H]1C)C3(C)C)CC(=O)O2.FC(F)(F)C1CC1c1ccc2ccccc2c1
InChIInChI=1S/C18H28BNO4.C14H11F3.C10H7Br/c1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10/h10-15H,5-9H2,1-4H3;1-7,12-13H,8H2;1-7H/t10?,11-,12?,13-,14?,15-,19?,20?;;/m0../s1
InChIKeyAMKJWKOCQQNDRF-YAAYLZBXSA-N
XLogP10.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.54
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene with MolForge

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Related Compounds

2-bromonaphthalene;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]naphthalene
CID 157078097

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene?
The IUPAC name of 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene (CID 157161365) is 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene.
What is the SMILES notation for 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene?
The canonical SMILES for 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene is Brc1ccc2ccccc2c1.CC1CC1[B-]12OC(=O)C[N+]1([C@H]1CC3C[C@@H]([C@@H]1C)C3(C)C)CC(=O)O2.FC(F)(F)C1CC1c1ccc2ccccc2c1.
What is the InChIKey of 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene?
The InChIKey is AMKJWKOCQQNDRF-YAAYLZBXSA-N. The full InChI is InChI=1S/C18H28BNO4.C14H11F3.C10H7Br/c1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;15-14(16,17)13-8-12(13)11-6-5-9-3-1-2-4-10(9)7-11;11-10-6-5-8-3-1-2-4-9(8)7-10/h10-15H,5-9H2,1-4H3;1-7,12-13H,8H2;1-7H/t10?,11-,12?,13-,14?,15-,19?,20?;;/m0../s1.
What are the key properties of 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene?
2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene has a molecular weight of 776.54 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;1-(2-methylcyclopropyl)-5-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[2-(trifluoromethyl)cyclopropyl]naphthalene is sourced from PubChem (CID 157161365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).