10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

C61H37N3S2 — CID 134428348

IUPAC10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cc(-c3cccc5c3sc3ccccc35)ccc2c2ccc(-c3cccc5c3sc3ccccc35)cc2c2cccnc24)cc1
InChIInChI=1S/C61H37N3S2/c1-3-14-40(15-4-1)63-32-33-64(41-16-5-2-6-17-41)56-37-54-53(36-55(56)63)52-35-39(43-21-12-23-50-47-19-8-10-26-58(47)66-61(43)50)28-30-45(52)44-29-27-38(34-51(44)48-24-13-31-62-59(48)54)42-20-11-22-49-46-18-7-9-25-57(46)65-60(42)49/h1-37H/b45-44-,51-48-,53-52-,59-54+
InChIKeyYYSWBAZBTXIJKB-ZBGYSQSMSA-N
MW876.12 g/mol
LogP17.62
Rot. Bonds4

About 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (PubChem CID 134428348) has the molecular formula C61H37N3S2 and a molecular weight of 876.12 g/mol. Its IUPAC name is 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.

Molecular Properties

Compound Name10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
PubChem CID134428348
Molecular FormulaC61H37N3S2
Molecular Weight876.12 g/mol
Exact Mass875.24
IUPAC Name10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cc(-c3cccc5c3sc3ccccc35)ccc2c2ccc(-c3cccc5c3sc3ccccc35)cc2c2cccnc24)cc1
InChIInChI=1S/C61H37N3S2/c1-3-14-40(15-4-1)63-32-33-64(41-16-5-2-6-17-41)56-37-54-53(36-55(56)63)52-35-39(43-21-12-23-50-47-19-8-10-26-58(47)66-61(43)50)28-30-45(52)44-29-27-38(34-51(44)48-24-13-31-62-59(48)54)42-20-11-22-49-46-18-7-9-25-57(46)65-60(42)49/h1-37H/b45-44-,51-48-,53-52-,59-54+
InChIKeyYYSWBAZBTXIJKB-ZBGYSQSMSA-N
XLogP17.62
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.12
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene with MolForge

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Related Compounds

5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27),24-tridecaene
CID 134428261
5-dibenzothiophen-4-yl-23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
CID 134428349
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 177115898
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-c]pyridine;3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine;9-(3-triphenylen-2-ylphenyl)carbazole;11-(3-triphenylen-2-ylphenyl)phenanthro[9,10-b]pyridine
CID 161206982
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-c]pyridine;3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine;11-(3-triphenylen-2-ylphenyl)phenanthro[9,10-b]pyridine
CID 158485722
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381

Frequently Asked Questions

What is the IUPAC name of 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The IUPAC name of 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (CID 134428348) is 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.
What is the SMILES notation for 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The canonical SMILES for 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is c1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cc(-c3cccc5c3sc3ccccc35)ccc2c2ccc(-c3cccc5c3sc3ccccc35)cc2c2cccnc24)cc1.
What is the InChIKey of 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The InChIKey is YYSWBAZBTXIJKB-ZBGYSQSMSA-N. The full InChI is InChI=1S/C61H37N3S2/c1-3-14-40(15-4-1)63-32-33-64(41-16-5-2-6-17-41)56-37-54-53(36-55(56)63)52-35-39(43-21-12-23-50-47-19-8-10-26-58(47)66-61(43)50)28-30-45(52)44-29-27-38(34-51(44)48-24-13-31-62-59(48)54)42-20-11-22-49-46-18-7-9-25-57(46)65-60(42)49/h1-37H/b45-44-,51-48-,53-52-,59-54+.
What are the key properties of 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene has a molecular weight of 876.12 g/mol, XLogP of 17.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-di(dibenzothiophen-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is sourced from PubChem (CID 134428348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).