2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole

C22H19BrN2 — CID 174592216

IUPAC2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole
SMILESBrc1cc2c3c(ccc2c2ccccc12)C(Cc1ncc[nH]1)CCC3
InChIInChI=1S/C22H19BrN2/c23-21-13-20-16-7-3-4-14(12-22-24-10-11-25-22)15(16)8-9-18(20)17-5-1-2-6-19(17)21/h1-2,5-6,8-11,13-14H,3-4,7,12H2,(H,24,25)
InChIKeyPQJLDJKZFRYLAD-UHFFFAOYSA-N
MW391.31 g/mol
LogP6.14
Rot. Bonds2

About 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole

2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole (PubChem CID 174592216) has the molecular formula C22H19BrN2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole
PubChem CID174592216
Molecular FormulaC22H19BrN2
Molecular Weight391.31 g/mol
Exact Mass390.07
IUPAC Name2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole
SMILESBrc1cc2c3c(ccc2c2ccccc12)C(Cc1ncc[nH]1)CCC3
InChIInChI=1S/C22H19BrN2/c23-21-13-20-16-7-3-4-14(12-22-24-10-11-25-22)15(16)8-9-18(20)17-5-1-2-6-19(17)21/h1-2,5-6,8-11,13-14H,3-4,7,12H2,(H,24,25)
InChIKeyPQJLDJKZFRYLAD-UHFFFAOYSA-N
XLogP6.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174864726
(7R)-5-bromo-8,9,10,11-tetrahydro-7H-cyclohepta[a]naphthalen-7-amine
CID 79594927
2-[2-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1H-imidazole
CID 62719865
6-bromo-1,2,3,4-tetrahydrochrysen-4-ol
CID 174480814
6-bromo-3,4-dihydro-2H-chrysen-1-one;pyrazine
CID 174778488
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
8-bromo-N-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64545660
8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene
CID 174468878
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174834129
(4R)-7-bromo-4-ethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174399284
1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174486654

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole?
The IUPAC name of 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole (CID 174592216) is 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole.
What is the SMILES notation for 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole?
The canonical SMILES for 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole is Brc1cc2c3c(ccc2c2ccccc12)C(Cc1ncc[nH]1)CCC3.
What is the InChIKey of 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole?
The InChIKey is PQJLDJKZFRYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2/c23-21-13-20-16-7-3-4-14(12-22-24-10-11-25-22)15(16)8-9-18(20)17-5-1-2-6-19(17)21/h1-2,5-6,8-11,13-14H,3-4,7,12H2,(H,24,25).
What are the key properties of 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole?
2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole has a molecular weight of 391.31 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,2,3,4-tetrahydrochrysen-1-yl)methyl]-1H-imidazole is sourced from PubChem (CID 174592216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).