hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene

C22H12 — CID 21087955

IUPAChexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
SMILESc1cc2c3c(c1)ccc1c4ccccc4c4cccc-2c4c13
InChIInChI=1S/C22H12/c1-2-7-15-14(6-1)16-9-4-10-18-17-8-3-5-13-11-12-19(15)22(20(13)17)21(16)18/h1-12H
InChIKeySYJUTEXHUJBPBZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP6.28
Rot. Bonds

About hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene

hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene (PubChem CID 21087955) has the molecular formula C22H12 and a molecular weight of 276.34 g/mol. Its IUPAC name is hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Namehexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
PubChem CID21087955
Molecular FormulaC22H12
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Namehexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
SMILESc1cc2c3c(c1)ccc1c4ccccc4c4cccc-2c4c13
InChIInChI=1S/C22H12/c1-2-7-15-14(6-1)16-9-4-10-18-17-8-3-5-13-11-12-19(15)22(20(13)17)21(16)18/h1-12H
InChIKeySYJUTEXHUJBPBZ-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene with MolForge

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Related Compounds

6-[5-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)naphthalen-1-yl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845176
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
benzo[e]pyrene
CID 9128
1-(2-methylphenyl)picene
CID 173138076
ethane;fluoranthene;triphenylene
CID 160720447
16-anthracen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 173099138
1-[1-(2-phenanthren-1-ylphenyl)naphthalen-2-yl]picene
CID 166133840
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 142347629
1-picen-2-ylpicene
CID 173311295
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063

Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene?
The IUPAC name of hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene (CID 21087955) is hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene.
What is the SMILES notation for hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene?
The canonical SMILES for hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene is c1cc2c3c(c1)ccc1c4ccccc4c4cccc-2c4c13.
What is the InChIKey of hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene?
The InChIKey is SYJUTEXHUJBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12/c1-2-7-15-14(6-1)16-9-4-10-18-17-8-3-5-13-11-12-19(15)22(20(13)17)21(16)18/h1-12H.
What are the key properties of hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene?
hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene has a molecular weight of 276.34 g/mol, XLogP of 6.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 21087955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).