dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane

C18H11BLi2O3 — CID 177268309

IUPACdilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
SMILES[Li+].[Li+].[O-]B([O-])Oc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C18H11BO3.2Li/c20-19(21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15;;/h1-11H;;/q-2;2*+1
InChIKeyLZHMOJSCQKUOER-UHFFFAOYSA-N
MW299.98 g/mol
LogP-3.76
Rot. Bonds2

About dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane

dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane (PubChem CID 177268309) has the molecular formula C18H11BLi2O3 and a molecular weight of 299.98 g/mol. Its IUPAC name is dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane.

Molecular Properties

Compound Namedilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
PubChem CID177268309
Molecular FormulaC18H11BLi2O3
Molecular Weight299.98 g/mol
Exact Mass300.11
IUPAC Namedilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
SMILES[Li+].[Li+].[O-]B([O-])Oc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C18H11BO3.2Li/c20-19(21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15;;/h1-11H;;/q-2;2*+1
InChIKeyLZHMOJSCQKUOER-UHFFFAOYSA-N
XLogP-3.76
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.98
LogP ≤ 5-3.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
benzo[a]anthracen-4-yl dihydrogen phosphate
CID 175921011
benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
CID 18407742
1-anthracen-1-ylperoxyanthracene
CID 87977353
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
boric acid;4-methylbenzo[a]anthracene
CID 175072566
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
pentaphene;perylene
CID 159419403

Frequently Asked Questions

What is the IUPAC name of dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane?
The IUPAC name of dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane (CID 177268309) is dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane.
What is the SMILES notation for dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane?
The canonical SMILES for dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane is [Li+].[Li+].[O-]B([O-])Oc1cccc2c1ccc1cc3ccccc3cc12.
What is the InChIKey of dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane?
The InChIKey is LZHMOJSCQKUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BO3.2Li/c20-19(21)22-18-7-3-6-15-16(18)9-8-14-10-12-4-1-2-5-13(12)11-17(14)15;;/h1-11H;;/q-2;2*+1.
What are the key properties of dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane?
dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane has a molecular weight of 299.98 g/mol, XLogP of -3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane is sourced from PubChem (CID 177268309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).