8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene

C41H23N5S — CID 170381429

IUPAC8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
SMILESc1ccc2nc(-n3c4cccc5ccc6c7ccccc7n(c7ncccc73)c6c54)c(-c3cccc4c3sc3ccccc34)nc2c1
InChIInChI=1S/C41H23N5S/c1-5-17-32-25(11-1)27-22-21-24-10-7-18-33-36(24)38(27)46(32)40-34(19-9-23-42-40)45(33)41-37(43-30-15-3-4-16-31(30)44-41)29-14-8-13-28-26-12-2-6-20-35(26)47-39(28)29/h1-23H
InChIKeyPVIHOLRCYIBYKC-UHFFFAOYSA-N
MW617.74 g/mol
LogP10.72
Rot. Bonds2

About 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene

8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene (PubChem CID 170381429) has the molecular formula C41H23N5S and a molecular weight of 617.74 g/mol. Its IUPAC name is 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene.

Molecular Properties

Compound Name8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
PubChem CID170381429
Molecular FormulaC41H23N5S
Molecular Weight617.74 g/mol
Exact Mass617.17
IUPAC Name8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
SMILESc1ccc2nc(-n3c4cccc5ccc6c7ccccc7n(c7ncccc73)c6c54)c(-c3cccc4c3sc3ccccc34)nc2c1
InChIInChI=1S/C41H23N5S/c1-5-17-32-25(11-1)27-22-21-24-10-7-18-33-36(24)38(27)46(32)40-34(19-9-23-42-40)45(33)41-37(43-30-15-3-4-16-31(30)44-41)29-14-8-13-28-26-12-2-6-20-35(26)47-39(28)29/h1-23H
InChIKeyPVIHOLRCYIBYKC-UHFFFAOYSA-N
XLogP10.72
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene with MolForge

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Related Compounds

26-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-[3-(4-phenylphenyl)benzo[h]quinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 165097920
3-benzo[a]carbazol-11-yl-5-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375318
15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 162770103
23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158060480
10-benzo[b]carbazol-5-yl-5-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375388
23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746
9-[2-(10-benzo[a]carbazol-11-ylbenzo[c]carbazol-7-yl)-3-dibenzothiophen-4-ylquinoxalin-6-yl]-7-[7-(3-dibenzothiophen-3-ylquinoxalin-2-yl)benzo[c]carbazol-10-yl]benzo[c]carbazole
CID 166846223
10-carbazol-9-yl-7-(3-dibenzothiophen-1-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-2-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-3-ylquinoxalin-2-yl)benzo[c]carbazole;10-carbazol-9-yl-7-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[c]carbazole
CID 163631396
12-(3-dibenzofuran-2-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(3-dibenzofuran-3-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(3-dibenzofuran-4-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158909628
10-benzo[a]carbazol-11-yl-7-(3-dibenzothiophen-1-ylquinoxalin-2-yl)benzo[c]carbazole
CID 162481137
26-(3-naphthalen-2-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 134221449
15-(3-naphthalen-1-ylbenzo[h]quinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 162770281

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?
The IUPAC name of 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene (CID 170381429) is 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene.
What is the SMILES notation for 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?
The canonical SMILES for 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene is c1ccc2nc(-n3c4cccc5ccc6c7ccccc7n(c7ncccc73)c6c54)c(-c3cccc4c3sc3ccccc34)nc2c1.
What is the InChIKey of 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?
The InChIKey is PVIHOLRCYIBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5S/c1-5-17-32-25(11-1)27-22-21-24-10-7-18-33-36(24)38(27)46(32)40-34(19-9-23-42-40)45(33)41-37(43-30-15-3-4-16-31(30)44-41)29-14-8-13-28-26-12-2-6-20-35(26)47-39(28)29/h1-23H.
What are the key properties of 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?
8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene has a molecular weight of 617.74 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene is sourced from PubChem (CID 170381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).