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

C36H21N2OS+ — CID 123533052

IUPAC22-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
SMILESC1=CC2=[N+](c3cccc4c3oc3ccccc34)c3ccccc3N3c4ccc5sc6ccccc6c5c4C(=C1)C23
InChIInChI=1S/C36H21N2OS/c1-5-17-30-21(9-1)22-11-7-16-29(36(22)39-30)37-25-13-3-4-14-26(25)38-27-19-20-32-34(23-10-2-6-18-31(23)40-32)33(27)24-12-8-15-28(37)35(24)38/h1-20,35H/q+1
InChIKeyZGECDICFPAXDAC-UHFFFAOYSA-N
MW529.64 g/mol
LogP9.72
Rot. Bonds1

About 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

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 (PubChem CID 123533052) has the molecular formula C36H21N2OS+ and a molecular weight of 529.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID123533052
Molecular FormulaC36H21N2OS+
Molecular Weight529.64 g/mol
Exact Mass529.14
IUPAC Name22-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
SMILESC1=CC2=[N+](c3cccc4c3oc3ccccc34)c3ccccc3N3c4ccc5sc6ccccc6c5c4C(=C1)C23
InChIInChI=1S/C36H21N2OS/c1-5-17-30-21(9-1)22-11-7-16-29(36(22)39-30)37-25-13-3-4-14-26(25)38-27-19-20-32-34(23-10-2-6-18-31(23)40-32)33(27)24-12-8-15-28(37)35(24)38/h1-20,35H/q+1
InChIKeyZGECDICFPAXDAC-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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N,N-di(dibenzofuran-4-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165024486
20-(9-phenylcarbazol-3-yl)-4-thia-1-aza-20-azoniaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25-dodecaene
CID 123680558
7-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 142487804
19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675
3-dibenzofuran-4-yl-9-dibenzothiophen-1-ylcarbazole
CID 118458137
2-dibenzofuran-4-yl-4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 153289598
17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene
CID 174130168
2-(10-dibenzothiophen-1-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
CID 176744690
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
N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-1-amine
CID 165071492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=[N+](c3cccc4c3oc3ccccc34)c3ccccc3N3c4ccc5sc6ccccc6c5c4C(=C1)C23.
What is the InChIKey of 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?
The InChIKey is ZGECDICFPAXDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N2OS/c1-5-17-30-21(9-1)22-11-7-16-29(36(22)39-30)37-25-13-3-4-14-26(25)38-27-19-20-32-34(23-10-2-6-18-31(23)40-32)33(27)24-12-8-15-28(37)35(24)38/h1-20,35H/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 123533052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).