coronene

C24H12 — CID 9115

IUPACcoronene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
InChIKeyVPUGDVKSAQVFFS-UHFFFAOYSA-N
MW300.36 g/mol
LogP6.92
Rot. Bonds

About coronene

coronene (PubChem CID 9115) has the molecular formula C24H12 and a molecular weight of 300.36 g/mol. Its IUPAC name is coronene.

Molecular Properties

Compound Namecoronene
PubChem CID9115
Molecular FormulaC24H12
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Namecoronene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
InChIKeyVPUGDVKSAQVFFS-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 56.92
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

lithium;coronene;hydride
CID 174462222
27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
CID 177472934
2,3-diazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(22),2,4(21),5,7(20),8,10(19),11,13(18),14,16,23-dodecaene
CID 15569109
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
butanedioic acid;coronene
CID 174646372
coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene
CID 162285145
6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene
CID 53356114
coronene-1,2-didiazonium
CID 71408620

Frequently Asked Questions

What is the IUPAC name of coronene?
The IUPAC name of coronene (CID 9115) is coronene.
What is the SMILES notation for coronene?
The canonical SMILES for coronene is c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.
What is the InChIKey of coronene?
The InChIKey is VPUGDVKSAQVFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H.
What are the key properties of coronene?
coronene has a molecular weight of 300.36 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for coronene is sourced from PubChem (CID 9115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).