9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

C41H23N3S2 — CID 138639291

IUPAC9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4cccc5c4sc4ccccc45)c23)cc1
InChIInChI=1S/C41H23N3S2/c1-2-12-24(13-3-1)43-30-19-7-5-16-28(30)36-37-34(35-29-18-11-23-42-41(29)46-40(35)38(36)43)27-15-4-8-20-31(27)44(37)32-21-10-17-26-25-14-6-9-22-33(25)45-39(26)32/h1-23H
InChIKeyHDCAVMFTAQNETC-UHFFFAOYSA-N
MW621.79 g/mol
LogP12.01
Rot. Bonds2

About 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (PubChem CID 138639291) has the molecular formula C41H23N3S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
PubChem CID138639291
Molecular FormulaC41H23N3S2
Molecular Weight621.79 g/mol
Exact Mass621.13
IUPAC Name9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4cccc5c4sc4ccccc45)c23)cc1
InChIInChI=1S/C41H23N3S2/c1-2-12-24(13-3-1)43-30-19-7-5-16-28(30)36-37-34(35-29-18-11-23-42-41(29)46-40(35)38(36)43)27-15-4-8-20-31(27)44(37)32-21-10-17-26-25-14-6-9-22-33(25)45-39(26)32/h1-23H
InChIKeyHDCAVMFTAQNETC-UHFFFAOYSA-N
XLogP12.01
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene with MolForge

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Related Compounds

21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640281
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
18-dibenzothiophen-2-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-dibenzothiophen-4-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-(3,5-diphenylphenyl)-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-(4-phenylphenyl)-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-triphenylen-2-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene
CID 158065253
9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 157361179
21-phenyl-9-pyridin-2-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635006
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634998
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640089
9-pyridin-3-yl-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635075
4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
CID 149359320
5-dibenzothiophen-4-yl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole
CID 168744298
5-dibenzothiophen-4-yl-7-phenylindolo[2,3-b]carbazole
CID 90225193

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The IUPAC name of 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (CID 138639291) is 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.
What is the SMILES notation for 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The canonical SMILES for 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4cccc5c4sc4ccccc45)c23)cc1.
What is the InChIKey of 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The InChIKey is HDCAVMFTAQNETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S2/c1-2-12-24(13-3-1)43-30-19-7-5-16-28(30)36-37-34(35-29-18-11-23-42-41(29)46-40(35)38(36)43)27-15-4-8-20-31(27)44(37)32-21-10-17-26-25-14-6-9-22-33(25)45-39(26)32/h1-23H.
What are the key properties of 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene has a molecular weight of 621.79 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is sourced from PubChem (CID 138639291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).