2,3-dichloro-5,12-dimethylbenzo[b]boranthrene

C18H14B2Cl2 — CID 174075266

IUPAC2,3-dichloro-5,12-dimethylbenzo[b]boranthrene
SMILESCB1c2cc(Cl)c(Cl)cc2B(C)c2cc3ccccc3cc21
InChIInChI=1S/C18H14B2Cl2/c1-19-13-7-11-5-3-4-6-12(11)8-14(13)20(2)16-10-18(22)17(21)9-15(16)19/h3-10H,1-2H3
InChIKeyNQFORUXATZFSQB-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.94
Rot. Bonds

About 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene

2,3-dichloro-5,12-dimethylbenzo[b]boranthrene (PubChem CID 174075266) has the molecular formula C18H14B2Cl2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene.

Molecular Properties

Compound Name2,3-dichloro-5,12-dimethylbenzo[b]boranthrene
PubChem CID174075266
Molecular FormulaC18H14B2Cl2
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2,3-dichloro-5,12-dimethylbenzo[b]boranthrene
SMILESCB1c2cc(Cl)c(Cl)cc2B(C)c2cc3ccccc3cc21
InChIInChI=1S/C18H14B2Cl2/c1-19-13-7-11-5-3-4-6-12(11)8-14(13)20(2)16-10-18(22)17(21)9-15(16)19/h3-10H,1-2H3
InChIKeyNQFORUXATZFSQB-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 71032460
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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene?
The IUPAC name of 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene (CID 174075266) is 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene.
What is the SMILES notation for 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene?
The canonical SMILES for 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene is CB1c2cc(Cl)c(Cl)cc2B(C)c2cc3ccccc3cc21.
What is the InChIKey of 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene?
The InChIKey is NQFORUXATZFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14B2Cl2/c1-19-13-7-11-5-3-4-6-12(11)8-14(13)20(2)16-10-18(22)17(21)9-15(16)19/h3-10H,1-2H3.
What are the key properties of 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene?
2,3-dichloro-5,12-dimethylbenzo[b]boranthrene has a molecular weight of 322.84 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5,12-dimethylbenzo[b]boranthrene is sourced from PubChem (CID 174075266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).