1-bromo-8-methyl-3,5-diphenylphenanthrene

C27H19Br — CID 71602312

IUPAC1-bromo-8-methyl-3,5-diphenylphenanthrene
SMILESCc1ccc(-c2ccccc2)c2c1ccc1c(Br)cc(-c3ccccc3)cc12
InChIInChI=1S/C27H19Br/c1-18-12-13-23(20-10-6-3-7-11-20)27-22(18)14-15-24-25(27)16-21(17-26(24)28)19-8-4-2-5-9-19/h2-17H,1H3
InChIKeyAIKAHBFQKLTTGN-UHFFFAOYSA-N
MW423.35 g/mol
LogP8.40
Rot. Bonds2

About 1-bromo-8-methyl-3,5-diphenylphenanthrene

1-bromo-8-methyl-3,5-diphenylphenanthrene (PubChem CID 71602312) has the molecular formula C27H19Br and a molecular weight of 423.35 g/mol. Its IUPAC name is 1-bromo-8-methyl-3,5-diphenylphenanthrene.

Molecular Properties

Compound Name1-bromo-8-methyl-3,5-diphenylphenanthrene
PubChem CID71602312
Molecular FormulaC27H19Br
Molecular Weight423.35 g/mol
Exact Mass422.07
IUPAC Name1-bromo-8-methyl-3,5-diphenylphenanthrene
SMILESCc1ccc(-c2ccccc2)c2c1ccc1c(Br)cc(-c3ccccc3)cc12
InChIInChI=1S/C27H19Br/c1-18-12-13-23(20-10-6-3-7-11-20)27-22(18)14-15-24-25(27)16-21(17-26(24)28)19-8-4-2-5-9-19/h2-17H,1H3
InChIKeyAIKAHBFQKLTTGN-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-Dibromoanthracene
CID 68226
6-Bromobenzo(a)pyrene
CID 30545
9-Bromophenanthrene
CID 11309
9-Bromoanthracene
CID 74062
7-Bromobenz(a)anthracene
CID 72849
1-Bromo-2-(bromomethyl)naphthalene
CID 37828
7-(Bromomethyl)benz(a)anthracene
CID 90666
7-(Bromomethyl)-12-methylbenz(a)anthracene
CID 27767
1-Bromo-2-methylnaphthalene
CID 75754
1-Bromo-4-methylnaphthalene
CID 81112
1-Bromopyrene
CID 159627
9-Bromo-10-phenyl-anthracene
CID 4155836

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-methyl-3,5-diphenylphenanthrene?
The IUPAC name of 1-bromo-8-methyl-3,5-diphenylphenanthrene (CID 71602312) is 1-bromo-8-methyl-3,5-diphenylphenanthrene.
What is the SMILES notation for 1-bromo-8-methyl-3,5-diphenylphenanthrene?
The canonical SMILES for 1-bromo-8-methyl-3,5-diphenylphenanthrene is Cc1ccc(-c2ccccc2)c2c1ccc1c(Br)cc(-c3ccccc3)cc12.
What is the InChIKey of 1-bromo-8-methyl-3,5-diphenylphenanthrene?
The InChIKey is AIKAHBFQKLTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br/c1-18-12-13-23(20-10-6-3-7-11-20)27-22(18)14-15-24-25(27)16-21(17-26(24)28)19-8-4-2-5-9-19/h2-17H,1H3.
What are the key properties of 1-bromo-8-methyl-3,5-diphenylphenanthrene?
1-bromo-8-methyl-3,5-diphenylphenanthrene has a molecular weight of 423.35 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-methyl-3,5-diphenylphenanthrene is sourced from PubChem (CID 71602312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).