CID 157090523

C18H12Na — CID 157090523

IUPAC—
SMILES[Na].c1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;
InChIKeyAEPNMVACGRGKMT-UHFFFAOYSA-N
MW251.28 g/mol
LogP4.77
Rot. Bonds

About CID 157090523

CID 157090523 (PubChem CID 157090523) has the molecular formula C18H12Na and a molecular weight of 251.28 g/mol.

Molecular Properties

Compound NameCID 157090523
PubChem CID157090523
Molecular FormulaC18H12Na
Molecular Weight251.28 g/mol
Exact Mass251.08
IUPAC Name—
SMILES[Na].c1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;
InChIKeyAEPNMVACGRGKMT-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
benzo[a]anthracene;hydrobromide
CID 159787028
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
naphtho[1,2-b]phenanthrene
CID 5889
benzo[a]anthracene;formonitrile
CID 155409375
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 160736098
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
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
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
anthracene;naphthalene;phenanthrene
CID 158591187
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
benzo[a]anthracen-9-ylphosphane
CID 154284256

Frequently Asked Questions

What is the IUPAC name of CID 157090523?
The IUPAC name of CID 157090523 (CID 157090523) is not available.
What is the SMILES notation for CID 157090523?
The canonical SMILES for CID 157090523 is [Na].c1ccc2cc3c(ccc4ccccc43)cc2c1.
What is the InChIKey of CID 157090523?
The InChIKey is AEPNMVACGRGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.Na/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;.
What are the key properties of CID 157090523?
CID 157090523 has a molecular weight of 251.28 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157090523 is sourced from PubChem (CID 157090523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).