6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene

C20H21Br — CID 163263003

IUPAC6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene
SMILESCc1ccc(C2=C(Br)C(C)CCc3cc(C)ccc32)cc1
InChIInChI=1S/C20H21Br/c1-13-4-8-16(9-5-13)19-18-11-6-14(2)12-17(18)10-7-15(3)20(19)21/h4-6,8-9,11-12,15H,7,10H2,1-3H3
InChIKeyJZHVMFVPFZFXMA-UHFFFAOYSA-N
MW341.29 g/mol
LogP6.04
Rot. Bonds1

About 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene

6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 163263003) has the molecular formula C20H21Br and a molecular weight of 341.29 g/mol. Its IUPAC name is 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene
PubChem CID163263003
Molecular FormulaC20H21Br
Molecular Weight341.29 g/mol
Exact Mass340.08
IUPAC Name6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene
SMILESCc1ccc(C2=C(Br)C(C)CCc3cc(C)ccc32)cc1
InChIInChI=1S/C20H21Br/c1-13-4-8-16(9-5-13)19-18-11-6-14(2)12-17(18)10-7-15(3)20(19)21/h4-6,8-9,11-12,15H,7,10H2,1-3H3
InChIKeyJZHVMFVPFZFXMA-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene (CID 163263003) is 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene is Cc1ccc(C2=C(Br)C(C)CCc3cc(C)ccc32)cc1.
What is the InChIKey of 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is JZHVMFVPFZFXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br/c1-13-4-8-16(9-5-13)19-18-11-6-14(2)12-17(18)10-7-15(3)20(19)21/h4-6,8-9,11-12,15H,7,10H2,1-3H3.
What are the key properties of 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene?
6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 341.29 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 163263003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).