5-phenyldibenzo-p-dioxin-5-ium

C18H13O2+ — CID 163695245

IUPAC5-phenyldibenzo-p-dioxin-5-ium
SMILESc1ccc([O+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1
InChIKeyJWKNCTJBJYUNDG-UHFFFAOYSA-N
MW261.30 g/mol
LogP5.53
Rot. Bonds1

About 5-phenyldibenzo-p-dioxin-5-ium

5-phenyldibenzo-p-dioxin-5-ium (PubChem CID 163695245) has the molecular formula C18H13O2+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-phenyldibenzo-p-dioxin-5-ium.

Molecular Properties

Compound Name5-phenyldibenzo-p-dioxin-5-ium
PubChem CID163695245
Molecular FormulaC18H13O2+
Molecular Weight261.30 g/mol
Exact Mass261.09
IUPAC Name5-phenyldibenzo-p-dioxin-5-ium
SMILESc1ccc([O+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1
InChIKeyJWKNCTJBJYUNDG-UHFFFAOYSA-N
XLogP5.53
TPSA11.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.30
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
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10-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
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10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
thieno[3,4-b][1,4]benzodioxine
CID 11159801
11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
CID 153490994
10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
CID 168759701
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
2-methyl-10-phenylbenzo[b][1,4]benzoxaborinine
CID 177073473

Frequently Asked Questions

What is the IUPAC name of 5-phenyldibenzo-p-dioxin-5-ium?
The IUPAC name of 5-phenyldibenzo-p-dioxin-5-ium (CID 163695245) is 5-phenyldibenzo-p-dioxin-5-ium.
What is the SMILES notation for 5-phenyldibenzo-p-dioxin-5-ium?
The canonical SMILES for 5-phenyldibenzo-p-dioxin-5-ium is c1ccc([O+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 5-phenyldibenzo-p-dioxin-5-ium?
The InChIKey is JWKNCTJBJYUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1.
What are the key properties of 5-phenyldibenzo-p-dioxin-5-ium?
5-phenyldibenzo-p-dioxin-5-ium has a molecular weight of 261.30 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldibenzo-p-dioxin-5-ium is sourced from PubChem (CID 163695245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).