3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine

C264H180N14O2S6 — CID 157119180

About 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine

3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine (PubChem CID 157119180) has the molecular formula C264H180N14O2S6 and a molecular weight of 3777.87 g/mol. Its IUPAC name is 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine
• PubChem CID: 157119180
• Molecular Formula: C264H180N14O2S6
• Molecular Weight: 3777.87 g/mol
• Exact Mass: 3774.31
• IUPAC Name: 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine
• SMILES: C1=CC2SC(N(c3ccccc3)c3cc(-c4cc5oc6cc(N(c7ccccc7)c7cccc8c7sc7ccccc78)ccc6c5c5ccccc45)cc(N(c4ccccc4)c4ccccc4)c3)=CC2S1.[2H]c1c([2H])c([2H])c(-n2c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc3c3c4ccccc4c(-c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)cc32)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2cc(-c3ccc4sc5ccc(N(c6ccccc6)c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5c4c3)cc(N(c3ccccc3)c3cccc4ccccc34)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc4sc5ccc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)cc5c4c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C70H48N4O.C70H48N4S.C64H43N3OS3.C60H41N3S2/c1-7-24-50(25-8-1)71(51-26-9-2-10-27-51)57-44-49(45-58(46-57)72(52-28-11-3-12-29-52)53-30-13-4-14-31-53)64-48-67-69(61-38-20-19-36-59(61)64)63-43-42-56(47-66(63)74(67)55-34-17-6-18-35-55)73(54-32-15-5-16-33-54)65-40-23-39-62-60-37-21-22-41-68(60)75-70(62)65;1-6-23-52(24-7-1)71(53-25-8-2-9-26-53)59-43-51(44-60(46-59)73(55-29-12-4-13-30-55)66-36-20-22-49-21-16-17-33-61(49)66)50-37-41-69-64(45-50)65-47-57(39-42-70(65)75-69)72(54-27-10-3-11-28-54)58-38-40-63-62-34-18-19-35-67(62)74(68(63)48-58)56-31-14-5-15-32-56;1-5-18-43(19-6-1)65(44-20-7-2-8-21-44)48-36-42(37-49(38-48)67(46-24-11-4-12-25-46)62-41-61-60(70-62)34-35-69-61)55-40-58-63(52-28-14-13-26-50(52)55)54-33-32-47(39-57(54)68-58)66(45-22-9-3-10-23-45)56-30-17-29-53-51-27-15-16-31-59(51)71-64(53)56;1-6-18-44(19-7-1)61(45-20-8-2-9-21-45)51-36-43(37-52(39-51)62(46-22-10-3-11-23-46)47-24-12-4-13-25-47)42-30-33-58-54(38-42)56-41-50(32-35-60(56)65-58)63(48-26-14-5-15-27-48)49-31-34-59-55(40-49)53-28-16-17-29-57(53)64-59/h2*1-48H;1-41,60-61H;1-41H/i6D,17D,18D,34D,35D
• InChIKey: AHTKGDROIHHGHJ-MKLYMVBRSA-N
• XLogP: 78.23
• TPSA: 75.02 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3777.87
LogP ≤ 5	78.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine?

The IUPAC name of 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine (CID 157119180) is 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine?

The canonical SMILES for 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine is C1=CC2SC(N(c3ccccc3)c3cc(-c4cc5oc6cc(N(c7ccccc7)c7cccc8c7sc7ccccc78)ccc6c5c5ccccc45)cc(N(c4ccccc4)c4ccccc4)c3)=CC2S1.[2H]c1c([2H])c([2H])c(-n2c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc3c3c4ccccc4c(-c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)cc32)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2cc(-c3ccc4sc5ccc(N(c6ccccc6)c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5c4c3)cc(N(c3ccccc3)c3cccc4ccccc34)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc4sc5ccc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)cc5c4c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine?

The InChIKey is AHTKGDROIHHGHJ-MKLYMVBRSA-N. The full InChI is InChI=1S/C70H48N4O.C70H48N4S.C64H43N3OS3.C60H41N3S2/c1-7-24-50(25-8-1)71(51-26-9-2-10-27-51)57-44-49(45-58(46-57)72(52-28-11-3-12-29-52)53-30-13-4-14-31-53)64-48-67-69(61-38-20-19-36-59(61)64)63-43-42-56(47-66(63)74(67)55-34-17-6-18-35-55)73(54-32-15-5-16-33-54)65-40-23-39-62-60-37-21-22-41-68(60)75-70(62)65;1-6-23-52(24-7-1)71(53-25-8-2-9-26-53)59-43-51(44-60(46-59)73(55-29-12-4-13-30-55)66-36-20-22-49-21-16-17-33-61(49)66)50-37-41-69-64(45-50)65-47-57(39-42-70(65)75-69)72(54-27-10-3-11-28-54)58-38-40-63-62-34-18-19-35-67(62)74(68(63)48-58)56-31-14-5-15-32-56;1-5-18-43(19-6-1)65(44-20-7-2-8-21-44)48-36-42(37-49(38-48)67(46-24-11-4-12-25-46)62-41-61-60(70-62)34-35-69-61)55-40-58-63(52-28-14-13-26-50(52)55)54-33-32-47(39-57(54)68-58)66(45-22-9-3-10-23-45)56-30-17-29-53-51-27-15-16-31-59(51)71-64(53)56;1-6-18-44(19-7-1)61(45-20-8-2-9-21-45)51-36-43(37-52(39-51)62(46-22-10-3-11-23-46)47-24-12-4-13-25-47)42-30-33-58-54(38-42)56-41-50(32-35-60(56)65-58)63(48-26-14-5-15-27-48)49-31-34-59-55(40-49)53-28-16-17-29-57(53)64-59/h2*1-48H;1-41,60-61H;1-41H/i6D,17D,18D,34D,35D;;;.

What are the key properties of 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine?

3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine has a molecular weight of 3777.87 g/mol, XLogP of 78.23, 42 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-5-[9-(N-dibenzothiophen-4-ylanilino)naphtho[2,1-b][1]benzofuran-5-yl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine;5-[9-(N-dibenzofuran-4-ylanilino)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[8-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;3-N-naphthalen-1-yl-1-N,1-N,3-N-triphenyl-5-[8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzothiophen-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 157119180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).