10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde

C17H13BrO — CID 86172567

IUPAC10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde
SMILESCc1ccc2c(Br)c(C=O)c3ccc(C)cc3c2c1
InChIInChI=1S/C17H13BrO/c1-10-3-5-12-14(7-10)15-8-11(2)4-6-13(15)17(18)16(12)9-19/h3-9H,1-2H3
InChIKeyWKPCYYQBVFROKC-UHFFFAOYSA-N
MW313.19 g/mol
LogP5.18
Rot. Bonds1

About 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde

10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde (PubChem CID 86172567) has the molecular formula C17H13BrO and a molecular weight of 313.19 g/mol. Its IUPAC name is 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde.

Molecular Properties

Compound Name10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde
PubChem CID86172567
Molecular FormulaC17H13BrO
Molecular Weight313.19 g/mol
Exact Mass312.01
IUPAC Name10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde
SMILESCc1ccc2c(Br)c(C=O)c3ccc(C)cc3c2c1
InChIInChI=1S/C17H13BrO/c1-10-3-5-12-14(7-10)15-8-11(2)4-6-13(15)17(18)16(12)9-19/h3-9H,1-2H3
InChIKeyWKPCYYQBVFROKC-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.19
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-methyl-1-benzofuran-2-carbaldehyde
CID 13088466
2,7-dimethyltriphenylene
CID 23261750
4-[2,7-dimethyl-10-(4-methylphenyl)phenanthren-9-yl]benzaldehyde
CID 58544493
9,10-dibromo-2-ethyl-6-methylanthracene
CID 141353803
ethane;2-methyltriphenylene
CID 91569125
3-bromo-2-hydroxy-4,6-dimethylbenzaldehyde
CID 84692353
4-chloro-7-methyl-2-oxochromene-3-carbaldehyde
CID 15372644
2,5-dibromo-3,6-dimethylterephthalaldehyde
CID 10936093
3-chloro-6-methyl-1-phenylisoquinoline-4-carbaldehyde
CID 14567289
1-bromo-6-methyltriphenylene
CID 151908557
7-methylnaphthalene-1-carbaldehyde
CID 15657410
9-bromo-3-methylbenzo[c]chromen-6-one
CID 167533564

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde?
The IUPAC name of 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde (CID 86172567) is 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde.
What is the SMILES notation for 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde?
The canonical SMILES for 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde is Cc1ccc2c(Br)c(C=O)c3ccc(C)cc3c2c1.
What is the InChIKey of 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde?
The InChIKey is WKPCYYQBVFROKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO/c1-10-3-5-12-14(7-10)15-8-11(2)4-6-13(15)17(18)16(12)9-19/h3-9H,1-2H3.
What are the key properties of 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde?
10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde has a molecular weight of 313.19 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3,6-dimethylphenanthrene-9-carbaldehyde is sourced from PubChem (CID 86172567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).