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

C21H25Br — CID 10428404

IUPAC12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
SMILESCc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2
InChIInChI=1S/C21H25Br/c1-14-17-8-6-15-5-7-16(20(22)11-15)9-10-18(14)13-19(12-17)21(2,3)4/h5,7,11-13H,6,8-10H2,1-4H3
InChIKeyOZXCKWIZYPIQAF-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.94
Rot. Bonds

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

12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene (PubChem CID 10428404) has the molecular formula C21H25Br and a molecular weight of 357.34 g/mol. Its IUPAC name is 12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene.

Molecular Properties

Compound Name12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
PubChem CID10428404
Molecular FormulaC21H25Br
Molecular Weight357.34 g/mol
Exact Mass356.11
IUPAC Name12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
SMILESCc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2
InChIInChI=1S/C21H25Br/c1-14-17-8-6-15-5-7-16(20(22)11-15)9-10-18(14)13-19(12-17)21(2,3)4/h5,7,11-13H,6,8-10H2,1-4H3
InChIKeyOZXCKWIZYPIQAF-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

12-bromo-6-tert-butyl-16-methoxytricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene
CID 10339292
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
13-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diol
CID 101351995
16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
CID 10737801
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
7,18-ditert-butyl-20,21-dimethyl-3-thiatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaene
CID 10433185
6,13,20,27-tetratert-butylpentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4,6,8(32),11,13,15(31),18(30),19,21,25(29),26-dodecaene-29,30,31,32-tetrol
CID 12707932
5-tert-butyl-2-methyl-1H-indene
CID 18314754
3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 145163348
2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one
CID 59375026
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
5,11-dibromo-6,12-dimethyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 170660844

Frequently Asked Questions

What is the IUPAC name of 12-bromo-6-tert-butyl-16-methyltricyclo[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-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene (CID 10428404) is 12-bromo-6-tert-butyl-16-methyltricyclo[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-methyltricyclo[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-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene is Cc1c2cc(C(C)(C)C)cc1CCc1ccc(cc1Br)CC2.
What is the InChIKey of 12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
The InChIKey is OZXCKWIZYPIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br/c1-14-17-8-6-15-5-7-16(20(22)11-15)9-10-18(14)13-19(12-17)21(2,3)4/h5,7,11-13H,6,8-10H2,1-4H3.
What are the key properties of 12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene?
12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene has a molecular weight of 357.34 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-6-tert-butyl-16-methyltricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene is sourced from PubChem (CID 10428404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).