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)-dodecaene

C62H40N2S2 — CID 134428168

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)-dodecaene
SMILESc1ccc(N2CCN(c3ccccc3)c3cc4c(cc32)-c2ccccc2-c2ccc(-c3cccc5c3sc3ccccc35)cc2-c2cc(-c3cccc5c3sc3ccccc35)ccc2-4)cc1
InChIInChI=1S/C62H40N2S2/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/h1-32,35-38H,33-34H2/b47-45-,54-53-,55-46-,56-48-
InChIKeyNTKGNGPBFBWLOC-LAIDRHADSA-N
MW877.15 g/mol
LogP18.03
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)-dodecaene

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)-dodecaene (PubChem CID 134428168) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 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)-dodecaene.

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)-dodecaene
PubChem CID134428168
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
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)-dodecaene
SMILESc1ccc(N2CCN(c3ccccc3)c3cc4c(cc32)-c2ccccc2-c2ccc(-c3cccc5c3sc3ccccc35)cc2-c2cc(-c3cccc5c3sc3ccccc35)ccc2-4)cc1
InChIInChI=1S/C62H40N2S2/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/h1-32,35-38H,33-34H2/b47-45-,54-53-,55-46-,56-48-
InChIKeyNTKGNGPBFBWLOC-LAIDRHADSA-N
XLogP18.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 518.03
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)-dodecaene with MolForge

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Related Compounds

4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4,11-di(dibenzofuran-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)-dodecaene
CID 134428155
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile
CID 140932016
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
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
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752

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)-dodecaene?
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)-dodecaene (CID 134428168) 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)-dodecaene.
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)-dodecaene?
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)-dodecaene is c1ccc(N2CCN(c3ccccc3)c3cc4c(cc32)-c2ccccc2-c2ccc(-c3cccc5c3sc3ccccc35)cc2-c2cc(-c3cccc5c3sc3ccccc35)ccc2-4)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)-dodecaene?
The InChIKey is NTKGNGPBFBWLOC-LAIDRHADSA-N. The full InChI is InChI=1S/C62H40N2S2/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/h1-32,35-38H,33-34H2/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)-dodecaene?
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)-dodecaene has a molecular weight of 877.15 g/mol, XLogP of 18.03, 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)-dodecaene is sourced from PubChem (CID 134428168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).