sodium 1H-benzo[a]anthracen-1-ide

C18H11Na — CID 154109233

IUPACsodium 1H-benzo[a]anthracen-1-ide
SMILES[Na+].[c-]1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-7,9-12H;/q-1;+1
InChIKeySFPUGIYXXLALAH-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.95
Rot. Bonds

About sodium 1H-benzo[a]anthracen-1-ide

sodium 1H-benzo[a]anthracen-1-ide (PubChem CID 154109233) has the molecular formula C18H11Na and a molecular weight of 250.28 g/mol. Its IUPAC name is sodium 1H-benzo[a]anthracen-1-ide.

Molecular Properties

Compound Namesodium 1H-benzo[a]anthracen-1-ide
PubChem CID154109233
Molecular FormulaC18H11Na
Molecular Weight250.28 g/mol
Exact Mass250.08
IUPAC Namesodium 1H-benzo[a]anthracen-1-ide
SMILES[Na+].[c-]1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-7,9-12H;/q-1;+1
InChIKeySFPUGIYXXLALAH-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

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
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
benzo[a]anthracene;hydrobromide
CID 159787028
2-chlorobenzo[a]anthracene
CID 23367240
sodium;anthracene;hydride
CID 173035649
lithium 8-naphthalen-1-yl-1H-naphthalen-1-ide
CID 177406030
1-(2H-naphthalen-2-id-1-yl)-2H-anthracen-2-ide;yttrium
CID 58813435
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
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
18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 89117403
pentaphene;perylene
CID 159419403

Frequently Asked Questions

What is the IUPAC name of sodium 1H-benzo[a]anthracen-1-ide?
The IUPAC name of sodium 1H-benzo[a]anthracen-1-ide (CID 154109233) is sodium 1H-benzo[a]anthracen-1-ide.
What is the SMILES notation for sodium 1H-benzo[a]anthracen-1-ide?
The canonical SMILES for sodium 1H-benzo[a]anthracen-1-ide is [Na+].[c-]1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of sodium 1H-benzo[a]anthracen-1-ide?
The InChIKey is SFPUGIYXXLALAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-7,9-12H;/q-1;+1.
What are the key properties of sodium 1H-benzo[a]anthracen-1-ide?
sodium 1H-benzo[a]anthracen-1-ide has a molecular weight of 250.28 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1H-benzo[a]anthracen-1-ide is sourced from PubChem (CID 154109233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).