14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C28H15N3S2 — CID 138639543

IUPAC14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc5c(cc43)sc3cncnc35)cccc12
InChIInChI=1S/C28H15N3S2/c1-3-9-21-16(6-1)19-12-20-25(32-26-14-29-15-30-27(20)26)13-23(19)31(21)22-10-5-8-18-17-7-2-4-11-24(17)33-28(18)22/h1-15H
InChIKeyVCCGCDDFMHCEOT-UHFFFAOYSA-N
MW457.58 g/mol
LogP8.31
Rot. Bonds1

About 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 138639543) has the molecular formula C28H15N3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID138639543
Molecular FormulaC28H15N3S2
Molecular Weight457.58 g/mol
Exact Mass457.07
IUPAC Name14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc5c(cc43)sc3cncnc35)cccc12
InChIInChI=1S/C28H15N3S2/c1-3-9-21-16(6-1)19-12-20-25(32-26-14-29-15-30-27(20)26)13-23(19)31(21)22-10-5-8-18-17-7-2-4-11-24(17)33-28(18)22/h1-15H
InChIKeyVCCGCDDFMHCEOT-UHFFFAOYSA-N
XLogP8.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

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Related Compounds

20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640080
5-dibenzothiophen-4-yl-7-phenylindolo[2,3-b]carbazole
CID 90225193
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159548630
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 138640187
18-dibenzothiophen-2-yl-9,27-dithia-4,6,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138640068
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
7-dibenzothiophen-4-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 166591963
1-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479590
30-dibenzothiophen-4-yl-5-oxa-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361076

Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 138639543) is 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc5c(cc43)sc3cncnc35)cccc12.
What is the InChIKey of 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is VCCGCDDFMHCEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3S2/c1-3-9-21-16(6-1)19-12-20-25(32-26-14-29-15-30-27(20)26)13-23(19)31(21)22-10-5-8-18-17-7-2-4-11-24(17)33-28(18)22/h1-15H.
What are the key properties of 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 457.58 g/mol, XLogP of 8.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 138639543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).