hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one

C26H16O — CID 141084828

IUPAChexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one
SMILESO=C1CC=Cc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc21
InChIInChI=1S/C26H16O/c27-26-7-3-6-18-14-24-20(15-25(18)26)9-11-21-22(24)10-8-19-12-16-4-1-2-5-17(16)13-23(19)21/h1-6,8-15H,7H2
InChIKeyFWFICCGPMXZKDH-UHFFFAOYSA-N
MW344.41 g/mol
LogP6.90
Rot. Bonds

About hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one

hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one (PubChem CID 141084828) has the molecular formula C26H16O and a molecular weight of 344.41 g/mol. Its IUPAC name is hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one.

Molecular Properties

Compound Namehexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one
PubChem CID141084828
Molecular FormulaC26H16O
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Namehexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one
SMILESO=C1CC=Cc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc21
InChIInChI=1S/C26H16O/c27-26-7-3-6-18-14-24-20(15-25(18)26)9-11-21-22(24)10-8-19-12-16-4-1-2-5-17(16)13-23(19)21/h1-6,8-15H,7H2
InChIKeyFWFICCGPMXZKDH-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one with MolForge

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Related Compounds

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CID 87342154
anthracene;2H-benzo[a]anthracen-1-one
CID 163578321
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
7H-benzo[g]quinolin-6-one
CID 176718507
3-chloro-2H-pentaphen-1-one
CID 140609627
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
2H-naphthalen-1-one;hydrobromide
CID 21419388
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
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
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[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]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

Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one?
The IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one (CID 141084828) is hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one.
What is the SMILES notation for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one?
The canonical SMILES for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one is O=C1CC=Cc2cc3c(ccc4c5cc6ccccc6cc5ccc34)cc21.
What is the InChIKey of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one?
The InChIKey is FWFICCGPMXZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O/c27-26-7-3-6-18-14-24-20(15-25(18)26)9-11-21-22(24)10-8-19-12-16-4-1-2-5-17(16)13-23(19)21/h1-6,8-15H,7H2.
What are the key properties of hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one?
hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one has a molecular weight of 344.41 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one is sourced from PubChem (CID 141084828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).