5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C18H17BrCl2 — CID 63470691

IUPAC5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESClc1ccc(CC2CCCc3ccccc3C2Br)cc1Cl
InChIInChI=1S/C18H17BrCl2/c19-18-14(10-12-8-9-16(20)17(21)11-12)6-3-5-13-4-1-2-7-15(13)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyKRPZARALMFCYIN-UHFFFAOYSA-N
MW384.14 g/mol
LogP6.62
Rot. Bonds2

About 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63470691) has the molecular formula C18H17BrCl2 and a molecular weight of 384.14 g/mol. Its IUPAC name is 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63470691
Molecular FormulaC18H17BrCl2
Molecular Weight384.14 g/mol
Exact Mass381.99
IUPAC Name5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESClc1ccc(CC2CCCc3ccccc3C2Br)cc1Cl
InChIInChI=1S/C18H17BrCl2/c19-18-14(10-12-8-9-16(20)17(21)11-12)6-3-5-13-4-1-2-7-15(13)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyKRPZARALMFCYIN-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.14
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63470876
5-bromo-6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63471259
5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 114857930
6-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63460880
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63399294
1-bromo-2-[(3,5-dimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63473353
5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63472788
1,2-dichloro-4-[(2-chlorocyclohexyl)methyl]benzene
CID 63461674
1-bromo-2-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55192638
6-[(3-bromo-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403373
1-(3,4-dichlorophenyl)-N-(2,3-dihydro-1H-inden-1-yl)methanesulfonamide
CID 56581813
(5R,6R)-5,6-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 10881240

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63470691) is 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Clc1ccc(CC2CCCc3ccccc3C2Br)cc1Cl.
What is the InChIKey of 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is KRPZARALMFCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2/c19-18-14(10-12-8-9-16(20)17(21)11-12)6-3-5-13-4-1-2-7-15(13)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2.
What are the key properties of 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 384.14 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63470691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).