9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C26H24O — CID 172821425

IUPAC9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(Oc4cccc5cc6ccccc6cc45)C(C3)C21
InChIInChI=1S/C26H24O/c1-2-5-16-12-21-17(10-15(16)4-1)6-3-7-23(21)27-24-14-20-13-22(24)26-19-9-8-18(11-19)25(20)26/h1-10,12,18-20,22,24-26H,11,13-14H2
InChIKeyUGYFLPFMJYSOCF-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.22
Rot. Bonds2

About 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 172821425) has the molecular formula C26H24O and a molecular weight of 352.48 g/mol. Its IUPAC name is 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID172821425
Molecular FormulaC26H24O
Molecular Weight352.48 g/mol
Exact Mass352.18
IUPAC Name9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(Oc4cccc5cc6ccccc6cc45)C(C3)C21
InChIInChI=1S/C26H24O/c1-2-5-16-12-21-17(10-15(16)4-1)6-3-7-23(21)27-24-14-20-13-22(24)26-19-9-8-18(11-19)25(20)26/h1-10,12,18-20,22,24-26H,11,13-14H2
InChIKeyUGYFLPFMJYSOCF-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 172821425) is 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene is C1=CC2CC1C1C3CC(Oc4cccc5cc6ccccc6cc45)C(C3)C21.
What is the InChIKey of 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is UGYFLPFMJYSOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O/c1-2-5-16-12-21-17(10-15(16)4-1)6-3-7-23(21)27-24-14-20-13-22(24)26-19-9-8-18(11-19)25(20)26/h1-10,12,18-20,22,24-26H,11,13-14H2.
What are the key properties of 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 352.48 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 172821425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).