4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one

C25H18O — CID 11404863

IUPAC4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one
SMILESO=C1C=CC(=C2c3ccccc3CCc3ccccc32)c2ccccc21
InChIInChI=1S/C25H18O/c26-24-16-15-23(21-11-5-6-12-22(21)24)25-19-9-3-1-7-17(19)13-14-18-8-2-4-10-20(18)25/h1-12,15-16H,13-14H2
InChIKeyAFNOTUOYCIWIRW-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.50
Rot. Bonds

About 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one (PubChem CID 11404863) has the molecular formula C25H18O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one.

Molecular Properties

Compound Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one
PubChem CID11404863
Molecular FormulaC25H18O
Molecular Weight334.42 g/mol
Exact Mass334.14
IUPAC Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one
SMILESO=C1C=CC(=C2c3ccccc3CCc3ccccc32)c2ccccc21
InChIInChI=1S/C25H18O/c26-24-16-15-23(21-11-5-6-12-22(21)24)25-19-9-3-1-7-17(19)13-14-18-8-2-4-10-20(18)25/h1-12,15-16H,13-14H2
InChIKeyAFNOTUOYCIWIRW-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 18935707
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hydrazine;naphthalene-1,4-dione
CID 67783218
ethane;naphthalene-1,4-dione
CID 54088717
5,6-dihydronaphtho[1,2-b]quinoline-8,11-dione
CID 10422753
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 134854372
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
naphthalene-1,4-dione diazide
CID 21225906
9,10-dihydrophenanthrene;ethane
CID 143759681
7-methyl-8,9-dihydrobenzo[7]annulen-5-one
CID 25023067

Frequently Asked Questions

What is the IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one?
The IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one (CID 11404863) is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one.
What is the SMILES notation for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one?
The canonical SMILES for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one is O=C1C=CC(=C2c3ccccc3CCc3ccccc32)c2ccccc21.
What is the InChIKey of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one?
The InChIKey is AFNOTUOYCIWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O/c26-24-16-15-23(21-11-5-6-12-22(21)24)25-19-9-3-1-7-17(19)13-14-18-8-2-4-10-20(18)25/h1-12,15-16H,13-14H2.
What are the key properties of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one?
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one has a molecular weight of 334.42 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)naphthalen-1-one is sourced from PubChem (CID 11404863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).