16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene

C22H25Br — CID 10737801

IUPAC16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
SMILESCC(C)(C)c1cc2c(/C=C/Br)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C22H25Br/c1-22(2,3)20-14-18-9-7-16-5-4-6-17(13-16)8-10-19(15-20)21(18)11-12-23/h4-6,11-15H,7-10H2,1-3H3/b12-11+
InChIKeyQFBHCCUWLXIMSR-VAWYXSNFSA-N
MW369.35 g/mol
LogP6.23
Rot. Bonds1

About 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene

16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene (PubChem CID 10737801) has the molecular formula C22H25Br and a molecular weight of 369.35 g/mol. Its IUPAC name is 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene.

Molecular Properties

Compound Name16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
PubChem CID10737801
Molecular FormulaC22H25Br
Molecular Weight369.35 g/mol
Exact Mass368.11
IUPAC Name16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
SMILESCC(C)(C)c1cc2c(/C=C/Br)c(c1)CCc1cccc(c1)CC2
InChIInChI=1S/C22H25Br/c1-22(2,3)20-14-18-9-7-16-5-4-6-17(13-16)8-10-19(15-20)21(18)11-12-23/h4-6,11-15H,7-10H2,1-3H3/b12-11+
InChIKeyQFBHCCUWLXIMSR-VAWYXSNFSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene?
The IUPAC name of 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene (CID 10737801) is 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene.
What is the SMILES notation for 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene?
The canonical SMILES for 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene is CC(C)(C)c1cc2c(/C=C/Br)c(c1)CCc1cccc(c1)CC2.
What is the InChIKey of 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene?
The InChIKey is QFBHCCUWLXIMSR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25Br/c1-22(2,3)20-14-18-9-7-16-5-4-6-17(13-16)8-10-19(15-20)21(18)11-12-23/h4-6,11-15H,7-10H2,1-3H3/b12-11+.
What are the key properties of 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene?
16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene has a molecular weight of 369.35 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(E)-2-bromoethenyl]-6-tert-butyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene is sourced from PubChem (CID 10737801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).