1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene

C20H19Br — CID 174429973

IUPAC1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene
SMILESCCC1CC=C(Br)c2ccc3c(c21)C=CC1=CC=CCC13
InChIInChI=1S/C20H19Br/c1-2-13-8-12-19(21)18-11-10-16-15-6-4-3-5-14(15)7-9-17(16)20(13)18/h3-5,7,9-13,15H,2,6,8H2,1H3
InChIKeySOHJFVXNYLUCCJ-UHFFFAOYSA-N
MW339.28 g/mol
LogP6.32
Rot. Bonds1

About 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene

1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene (PubChem CID 174429973) has the molecular formula C20H19Br and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene.

Molecular Properties

Compound Name1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene
PubChem CID174429973
Molecular FormulaC20H19Br
Molecular Weight339.28 g/mol
Exact Mass338.07
IUPAC Name1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene
SMILESCCC1CC=C(Br)c2ccc3c(c21)C=CC1=CC=CCC13
InChIInChI=1S/C20H19Br/c1-2-13-8-12-19(21)18-11-10-16-15-6-4-3-5-14(15)7-9-17(16)20(13)18/h3-5,7,9-13,15H,2,6,8H2,1H3
InChIKeySOHJFVXNYLUCCJ-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,4,10,10a-tetrahydrochrysene;1,2-dihydropyrazine
CID 175245625
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CID 143062625
8,8a-dihydronaphthalen-1-ol
CID 148551403
10-bromo-1,12b-dihydrotriphenylene
CID 145063923
1-prop-1-en-2-yl-8,8a-dihydronaphthalene-2-thiol
CID 163475465
9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene
CID 57245505
4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione
CID 121302035
3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline
CID 145370589
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
(1Z,9Z,12Z)-15-methyltricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8(16),9,12-heptaene;propane
CID 153362578
ethane;ethene;7-ethyl-1,8a-dihydronaphthalene
CID 142864033
10,10a-dihydrobenzo[b][1]benzothiepine
CID 70380636

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene?
The IUPAC name of 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene (CID 174429973) is 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene.
What is the SMILES notation for 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene?
The canonical SMILES for 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene is CCC1CC=C(Br)c2ccc3c(c21)C=CC1=CC=CCC13.
What is the InChIKey of 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene?
The InChIKey is SOHJFVXNYLUCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br/c1-2-13-8-12-19(21)18-11-10-16-15-6-4-3-5-14(15)7-9-17(16)20(13)18/h3-5,7,9-13,15H,2,6,8H2,1H3.
What are the key properties of 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene?
1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene has a molecular weight of 339.28 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethyl-3,4,10,10a-tetrahydrochrysene is sourced from PubChem (CID 174429973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).