(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene

C18H27BBrNO2 — CID 139138644

IUPAC(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B@-]1(Br)OCCC[N+]1=C2
InChIInChI=1S/C18H27BBrNO2/c1-17(2,3)14-10-13-12-21-8-7-9-22-19(21,20)23-16(13)15(11-14)18(4,5)6/h10-12H,7-9H2,1-6H3/t19-/m0/s1
InChIKeyFEENJYRCYUJVBM-IBGZPJMESA-N
MW380.14 g/mol
LogP4.36
Rot. Bonds

About (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene

(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene (PubChem CID 139138644) has the molecular formula C18H27BBrNO2 and a molecular weight of 380.14 g/mol. Its IUPAC name is (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene.

Molecular Properties

Compound Name(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene
PubChem CID139138644
Molecular FormulaC18H27BBrNO2
Molecular Weight380.14 g/mol
Exact Mass379.13
IUPAC Name(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B@-]1(Br)OCCC[N+]1=C2
InChIInChI=1S/C18H27BBrNO2/c1-17(2,3)14-10-13-12-21-8-7-9-22-19(21,20)23-16(13)15(11-14)18(4,5)6/h10-12H,7-9H2,1-6H3/t19-/m0/s1
InChIKeyFEENJYRCYUJVBM-IBGZPJMESA-N
XLogP4.36
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-ditert-butyl-3-[2-(6,8-ditert-butyl-2-methoxy-1,3,2-benzoxazaborinin-3-ium-3-yl)ethyl]-2-methoxy-1,3,2-benzoxazaborinin-3-ium
CID 148596926
8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
CID 58291334
(3E)-5,7-ditert-butyl-3-propylidene-2H-1,3-benzoxazol-3-ium
CID 20783552
4,6,21-tritert-butyl-23-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 160673414
4-(2,4-ditert-butylphenyl)morpholine
CID 59709213
[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
CID 146747279
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139
(4S)-6,8-ditert-butyl-3,4-dihydro-2H-chromen-4-ol
CID 79014331
4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
N,N-dimethyl-1-[4-(4,17,19-tritert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-5-yl)butyl]pyridin-1-ium-4-amine
CID 157327217
4,6-ditert-butyl-23-methyl-21-pentyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
CID 159210588
6,8-ditert-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclobutane]
CID 101459612

Frequently Asked Questions

What is the IUPAC name of (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene?
The IUPAC name of (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene (CID 139138644) is (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene.
What is the SMILES notation for (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene?
The canonical SMILES for (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B@-]1(Br)OCCC[N+]1=C2.
What is the InChIKey of (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene?
The InChIKey is FEENJYRCYUJVBM-IBGZPJMESA-N. The full InChI is InChI=1S/C18H27BBrNO2/c1-17(2,3)14-10-13-12-21-8-7-9-22-19(21,20)23-16(13)15(11-14)18(4,5)6/h10-12H,7-9H2,1-6H3/t19-/m0/s1.
What are the key properties of (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene?
(1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene has a molecular weight of 380.14 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-bromo-4,6-ditert-butyl-2,14-dioxa-10-azonia-1-boranuidatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene is sourced from PubChem (CID 139138644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).