12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene

C21H25BrO — CID 10339292

IUPAC12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2
InChIInChI=1S/C21H25BrO/c1-21(2,3)18-12-16-8-6-14-5-7-15(19(22)11-14)9-10-17(13-18)20(16)23-4/h5,7,11-13H,6,8-10H2,1-4H3
InChIKeyLHTIHEAFROFACW-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.64
Rot. Bonds1

About 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene

12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene (PubChem CID 10339292) has the molecular formula C21H25BrO and a molecular weight of 373.33 g/mol. Its IUPAC name is 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene.

Molecular Properties

Compound Name12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
PubChem CID10339292
Molecular FormulaC21H25BrO
Molecular Weight373.33 g/mol
Exact Mass372.11
IUPAC Name12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
SMILESCOc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2
InChIInChI=1S/C21H25BrO/c1-21(2,3)18-12-16-8-6-14-5-7-15(19(22)11-14)9-10-17(13-18)20(16)23-4/h5,7,11-13H,6,8-10H2,1-4H3
InChIKeyLHTIHEAFROFACW-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
CID 10428404
6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
CID 15320227
6-bromo-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 15474853
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
5-methoxy-6-(6-methoxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 11488347
6,13-ditert-butyl-15-(ethoxymethyl)-16-methoxytricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 101128479
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
CID 12707941
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
6-tert-butyl-18,19-dimethoxy-16-nitrotricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene
CID 100928614
(2S,3R)-2,3-dibromo-6,21-ditert-butyl-23,24-dimethoxytricyclo[17.3.1.14,8]tetracosa-1(22),4,6,8(24),19(23),20-hexaene
CID 11193080
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926

Frequently Asked Questions

What is the IUPAC name of 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
The IUPAC name of 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene (CID 10339292) is 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene.
What is the SMILES notation for 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
The canonical SMILES for 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene is COc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2.
What is the InChIKey of 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
The InChIKey is LHTIHEAFROFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO/c1-21(2,3)18-12-16-8-6-14-5-7-15(19(22)11-14)9-10-17(13-18)20(16)23-4/h5,7,11-13H,6,8-10H2,1-4H3.
What are the key properties of 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene has a molecular weight of 373.33 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene is sourced from PubChem (CID 10339292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).