7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

C134H86N6OS5 — CID 160895207

About 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (PubChem CID 160895207) has the molecular formula C134H86N6OS5 and a molecular weight of 1961.57 g/mol. Its IUPAC name is 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
• PubChem CID: 160895207
• Molecular Formula: C134H86N6OS5
• Molecular Weight: 1961.57 g/mol
• Exact Mass: 1959.58
• IUPAC Name: 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3sc4cc(N(c5ccc6c(c5)sc5ccc(N(c7ccc8ccccc8c7)c7cccc8c7oc7ccccc78)cc56)c5cccc6ccccc56)ccc4c3c2)c([2H])c1[2H].c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccc(N(c8ccccc8)c8ccccc8)cc67)ccc5c4c3)cc2)cc1
• InChI: InChI=1S/C68H43N3OS2.C66H43N3S3/c1-3-19-47(20-4-1)69(48-21-5-2-6-22-48)50-33-37-64-59(40-50)56-35-31-52(42-66(56)73-64)70(61-26-13-18-45-16-9-10-23-54(45)61)53-32-36-57-60-41-51(34-38-65(60)74-67(57)43-53)71(49-30-29-44-15-7-8-17-46(44)39-49)62-27-14-25-58-55-24-11-12-28-63(55)72-68(58)62;1-5-15-44(16-6-1)45-25-27-49(28-26-45)69(54-29-34-56-55-23-13-14-24-61(55)70-64(56)41-54)51-33-38-63-60(40-51)58-36-31-53(43-66(58)72-63)68(48-21-11-4-12-22-48)52-30-35-57-59-39-50(32-37-62(59)71-65(57)42-52)67(46-17-7-2-8-18-46)47-19-9-3-10-20-47/h1-43H;1-43H/i1D,3D,4D,19D,20D
• InChIKey: SOUARCPCQKEUGP-MTJIPZNXSA-N
• XLogP: 41.90
• TPSA: 32.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.57
LogP ≤ 5	41.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The IUPAC name of 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (CID 160895207) is 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.

What is the SMILES notation for 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The canonical SMILES for 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3sc4cc(N(c5ccc6c(c5)sc5ccc(N(c7ccc8ccccc8c7)c7cccc8c7oc7ccccc78)cc56)c5cccc6ccccc56)ccc4c3c2)c([2H])c1[2H].c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5cc(N(c6ccccc6)c6ccc7c(c6)sc6ccc(N(c8ccccc8)c8ccccc8)cc67)ccc5c4c3)cc2)cc1.

What is the InChIKey of 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

The InChIKey is SOUARCPCQKEUGP-MTJIPZNXSA-N. The full InChI is InChI=1S/C68H43N3OS2.C66H43N3S3/c1-3-19-47(20-4-1)69(48-21-5-2-6-22-48)50-33-37-64-59(40-50)56-35-31-52(42-66(56)73-64)70(61-26-13-18-45-16-9-10-23-54(45)61)53-32-36-57-60-41-51(34-38-65(60)74-67(57)43-53)71(49-30-29-44-15-7-8-17-46(44)39-49)62-27-14-25-58-55-24-11-12-28-63(55)72-68(58)62;1-5-15-44(16-6-1)45-25-27-49(28-26-45)69(54-29-34-56-55-23-13-14-24-61(55)70-64(56)41-54)51-33-38-63-60(40-51)58-36-31-53(43-66(58)72-63)68(48-21-11-4-12-22-48)52-30-35-57-59-39-50(32-37-62(59)71-65(57)42-52)67(46-17-7-2-8-18-46)47-19-9-3-10-20-47/h1-43H;1-43H/i1D,3D,4D,19D,20D;.

What are the key properties of 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?

7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine has a molecular weight of 1961.57 g/mol, XLogP of 41.90, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[8-[dibenzofuran-4-yl(naphthalen-2-yl)amino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-2-N-(2,3,4,5,6-pentadeuteriophenyl)-2-N-phenyldibenzothiophene-2,7-diamine;7-N-[8-(N-dibenzothiophen-3-yl-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 160895207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).