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

C62H38N2S2 — CID 134428261

IUPAC5,10-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
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc5c5ccccc5c4cc32)cc1
InChIInChI=1S/C62H38N2S2/c1-3-15-41(16-4-1)63-33-34-64(42-17-5-2-6-18-42)58-38-56-48-32-30-40(44-24-14-26-52-50-22-10-12-28-60(50)66-62(44)52)36-54(48)53-35-39(43-23-13-25-51-49-21-9-11-27-59(49)65-61(43)51)29-31-47(53)45-19-7-8-20-46(45)55(56)37-57(58)63/h1-38H/b47-45-,54-53-,55-46-,56-48-
InChIKeyVOJXBRIOEQOJTI-LAIDRHADSA-N
MW875.13 g/mol
LogP18.23
Rot. Bonds4

About 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

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 (PubChem CID 134428261) has the molecular formula C62H38N2S2 and a molecular weight of 875.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,10-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
PubChem CID134428261
Molecular FormulaC62H38N2S2
Molecular Weight875.13 g/mol
Exact Mass874.25
IUPAC Name5,10-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
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc5c5ccccc5c4cc32)cc1
InChIInChI=1S/C62H38N2S2/c1-3-15-41(16-4-1)63-33-34-64(42-17-5-2-6-18-42)58-38-56-48-32-30-40(44-24-14-26-52-50-22-10-12-28-60(50)66-62(44)52)36-54(48)53-35-39(43-23-13-25-51-49-21-9-11-27-59(49)65-61(43)51)29-31-47(53)45-19-7-8-20-46(45)55(56)37-57(58)63/h1-38H/b47-45-,54-53-,55-46-,56-48-
InChIKeyVOJXBRIOEQOJTI-LAIDRHADSA-N
XLogP18.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.13
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
CID 159617411
CID 159617411
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2ccn(-c3ccccc3)c3cc4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc(-c6cccc7c6sc6ccccc67)ccc5c5ccccc5c4cc32)cc1.
What is the InChIKey of 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?
The InChIKey is VOJXBRIOEQOJTI-LAIDRHADSA-N. The full InChI is InChI=1S/C62H38N2S2/c1-3-15-41(16-4-1)63-33-34-64(42-17-5-2-6-18-42)58-38-56-48-32-30-40(44-24-14-26-52-50-22-10-12-28-60(50)66-62(44)52)36-54(48)53-35-39(43-23-13-25-51-49-21-9-11-27-59(49)65-61(43)51)29-31-47(53)45-19-7-8-20-46(45)55(56)37-57(58)63/h1-38H/b47-45-,54-53-,55-46-,56-48-.
What are the key properties of 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?
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 has a molecular weight of 875.13 g/mol, XLogP of 18.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134428261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).