22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene

C36H21N2OS+ — CID 123920973

IUPAC22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene
SMILESC1=CC2=[N+](c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc5n(c34)C2C=C1)oc1ccccc16
InChIInChI=1S/C36H21N2OS/c1-5-14-30-23(9-1)35-31(39-30)18-17-28-34(35)24-10-7-13-29-36(24)38(28)27-12-4-3-11-26(27)37(29)21-16-19-33-25(20-21)22-8-2-6-15-32(22)40-33/h1-20,27H/q+1
InChIKeyWHXYGSIZEOODIM-UHFFFAOYSA-N
MW529.64 g/mol
LogP10.02
Rot. Bonds1

About 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene

22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene (PubChem CID 123920973) has the molecular formula C36H21N2OS+ and a molecular weight of 529.64 g/mol. Its IUPAC name is 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene
PubChem CID123920973
Molecular FormulaC36H21N2OS+
Molecular Weight529.64 g/mol
Exact Mass529.14
IUPAC Name22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene
SMILESC1=CC2=[N+](c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc5n(c34)C2C=C1)oc1ccccc16
InChIInChI=1S/C36H21N2OS/c1-5-14-30-23(9-1)35-31(39-30)18-17-28-34(35)24-10-7-13-29-36(24)38(28)27-12-4-3-11-26(27)37(29)21-16-19-33-25(20-21)22-8-2-6-15-32(22)40-33/h1-20,27H/q+1
InChIKeyWHXYGSIZEOODIM-UHFFFAOYSA-N
XLogP10.02
TPSA21.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

20-(4-carbazol-9-ylphenyl)-10-oxa-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,20,22,24-dodecaene
CID 123922708
20-dibenzofuran-2-yl-10-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25-dodecaene
CID 123954190
22-phenyl-11-(9-phenylcarbazol-3-yl)-11,15-diaza-22-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,17,19,21,23,25-dodecaene
CID 123141455
13-(4-phenylphenyl)-5-[13-(4-phenylphenyl)-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12,14,16,18-nonaen-5-yl]-1-aza-13-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene
CID 123209331
11-phenyl-20-(4-pyridin-3-ylphenyl)-1,11-diaza-20-azoniaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,20,22,24-dodecaene
CID 123258787
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314387
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118154562
6-dibenzothiophen-2-yl-11-phenyl-21-oxa-6,11-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1,3,5(20),7(19),8,10(18),12(17),13,15-nonaene
CID 135130545
3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-6-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-9-phenylcarbazole
CID 90265537
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268

Frequently Asked Questions

What is the IUPAC name of 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene?
The IUPAC name of 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene (CID 123920973) is 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene.
What is the SMILES notation for 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene?
The canonical SMILES for 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene is C1=CC2=[N+](c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc5n(c34)C2C=C1)oc1ccccc16.
What is the InChIKey of 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene?
The InChIKey is WHXYGSIZEOODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N2OS/c1-5-14-30-23(9-1)35-31(39-30)18-17-28-34(35)24-10-7-13-29-36(24)38(28)27-12-4-3-11-26(27)37(29)21-16-19-33-25(20-21)22-8-2-6-15-32(22)40-33/h1-20,27H/q+1.
What are the key properties of 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene?
22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene has a molecular weight of 529.64 g/mol, XLogP of 10.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-dibenzothiophen-2-yl-10-oxa-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,17,19,21,23,25-dodecaene is sourced from PubChem (CID 123920973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).