13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

C27H21O+ — CID 2776426

IUPAC13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESc1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21O/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2/q+1
InChIKeyXJOZRLQVRFTSNU-UHFFFAOYSA-N
MW361.46 g/mol
LogP6.76
Rot. Bonds1

About 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (PubChem CID 2776426) has the molecular formula C27H21O+ and a molecular weight of 361.46 g/mol. Its IUPAC name is 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.

Molecular Properties

Compound Name13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
PubChem CID2776426
Molecular FormulaC27H21O+
Molecular Weight361.46 g/mol
Exact Mass361.16
IUPAC Name13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESc1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21O/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2/q+1
InChIKeyXJOZRLQVRFTSNU-UHFFFAOYSA-N
XLogP6.76
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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CID 10592371
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CID 12326649
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CID 49865518

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The IUPAC name of 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (CID 2776426) is 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.
What is the SMILES notation for 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The canonical SMILES for 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1.
What is the InChIKey of 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The InChIKey is XJOZRLQVRFTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21O/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2/q+1.
What are the key properties of 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene has a molecular weight of 361.46 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is sourced from PubChem (CID 2776426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).