3-(bromomethyl)-1,2,3,4-tetrahydrochrysene

C19H17Br — CID 174528135

IUPAC3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
SMILESBrCC1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C19H17Br/c20-12-13-5-6-15-8-9-17-16-4-2-1-3-14(16)7-10-18(17)19(15)11-13/h1-4,7-10,13H,5-6,11-12H2
InChIKeyPIDQZBIRLHSCPO-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.49
Rot. Bonds1

About 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene

3-(bromomethyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174528135) has the molecular formula C19H17Br and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174528135
Molecular FormulaC19H17Br
Molecular Weight325.25 g/mol
Exact Mass324.05
IUPAC Name3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
SMILESBrCC1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C19H17Br/c20-12-13-5-6-15-8-9-17-16-4-2-1-3-14(16)7-10-18(17)19(15)11-13/h1-4,7-10,13H,5-6,11-12H2
InChIKeyPIDQZBIRLHSCPO-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
CID 174362527
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
furan;1,2,3,4-tetrahydrochrysene-3-carbonitrile
CID 174853347
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
3-tert-butyl-1,2,3,4-tetrahydrophenanthrene
CID 169291663
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
CID 175317131

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene (CID 174528135) is 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene is BrCC1CCc2ccc3c(ccc4ccccc43)c2C1.
What is the InChIKey of 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is PIDQZBIRLHSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br/c20-12-13-5-6-15-8-9-17-16-4-2-1-3-14(16)7-10-18(17)19(15)11-13/h1-4,7-10,13H,5-6,11-12H2.
What are the key properties of 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 325.25 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).