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

C36H21N2OS+ — CID 123954190

IUPAC20-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
SMILESC1=CC2=[N+](c3ccc4oc5ccccc5c4c3)c3ccccc3N3c4c(ccc5sc6ccccc6c45)C(=C1)C23
InChIInChI=1S/C36H21N2OS/c1-5-14-30-22(8-1)26-20-21(16-18-31(26)39-30)37-27-11-3-4-12-28(27)38-35-23(10-7-13-29(35)37)24-17-19-33-34(36(24)38)25-9-2-6-15-32(25)40-33/h1-20,35H/q+1
InChIKeyUJDZXQATVUXXGK-UHFFFAOYSA-N
MW529.64 g/mol
LogP9.72
Rot. Bonds1

About 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

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 (PubChem CID 123954190) has the molecular formula C36H21N2OS+ and a molecular weight of 529.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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
PubChem CID123954190
Molecular FormulaC36H21N2OS+
Molecular Weight529.64 g/mol
Exact Mass529.14
IUPAC Name20-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
SMILESC1=CC2=[N+](c3ccc4oc5ccccc5c4c3)c3ccccc3N3c4c(ccc5sc6ccccc6c45)C(=C1)C23
InChIInChI=1S/C36H21N2OS/c1-5-14-30-22(8-1)26-20-21(16-18-31(26)39-30)37-27-11-3-4-12-28(27)38-35-23(10-7-13-29(35)37)24-17-19-33-34(36(24)38)25-9-2-6-15-32(25)40-33/h1-20,35H/q+1
InChIKeyUJDZXQATVUXXGK-UHFFFAOYSA-N
XLogP9.72
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

22-dibenzofuran-2-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
CID 123458520
22-dibenzofuran-4-yl-10-thia-15-aza-22-azoniaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(26),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene
CID 123533052
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
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
CID 170040658
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-2-amine
CID 146494426
6-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314424
N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
CID 177294765
15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728319
2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
CID 164741765
9-(7-dibenzofuran-2-yldibenzothiophen-1-yl)carbazole
CID 170688601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=[N+](c3ccc4oc5ccccc5c4c3)c3ccccc3N3c4c(ccc5sc6ccccc6c45)C(=C1)C23.
What is the InChIKey of 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?
The InChIKey is UJDZXQATVUXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N2OS/c1-5-14-30-22(8-1)26-20-21(16-18-31(26)39-30)37-27-11-3-4-12-28(27)38-35-23(10-7-13-29(35)37)24-17-19-33-34(36(24)38)25-9-2-6-15-32(25)40-33/h1-20,35H/q+1.
What are the key properties of 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?
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 has a molecular weight of 529.64 g/mol, XLogP of 9.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123954190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).