9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C172H98N12O2S4 — CID 158486680

About 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine

9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 158486680) has the molecular formula C172H98N12O2S4 and a molecular weight of 2493.03 g/mol. Its IUPAC name is 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 158486680
• Molecular Formula: C172H98N12O2S4
• Molecular Weight: 2493.03 g/mol
• Exact Mass: 2490.68
• IUPAC Name: 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4nc(-c6ccccc6)nc6c4oc4ccccc46)c53)c2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4nc(-c6ccccc6-c6ccccc6)nc6ccccc46)c53)c2)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3nc(-c5ccc6oc7ccccc7c6c5)c5sc6ccccc6c5n3)c42)cc1
• InChI: InChI=1S/C60H36N4S.C56H30N4OS2.C56H32N4OS/c1-3-18-37(19-4-1)39-22-17-23-40(34-39)63-51-32-15-12-25-42(51)48-35-49-54(36-53(48)63)65-58-44-27-9-8-26-43(44)57-55(56(49)58)47-30-13-16-33-52(47)64(57)60-46-29-11-14-31-50(46)61-59(62-60)45-28-10-7-24-41(45)38-20-5-2-6-21-38;1-2-14-32(15-3-1)59-42-22-10-6-16-33(42)39-29-41-48(30-44(39)59)63-54-36-19-5-4-18-35(36)53-49(50(41)54)37-20-7-11-23-43(37)60(53)56-57-51(55-52(58-56)38-21-9-13-25-47(38)62-55)31-26-27-46-40(28-31)34-17-8-12-24-45(34)61-46;1-3-16-33(17-4-1)35-20-15-21-36(30-35)59-44-27-12-9-22-37(44)42-31-43-48(32-46(42)59)62-54-39-24-8-7-23-38(39)52-49(50(43)54)40-25-10-13-28-45(40)60(52)56-53-51(41-26-11-14-29-47(41)61-53)57-55(58-56)34-18-5-2-6-19-34/h1-36H;1-30H;1-32H
• InChIKey: HIEKJHOWAFQYGV-UHFFFAOYSA-N
• XLogP: 47.90
• TPSA: 133.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.03
LogP ≤ 5	47.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 158486680) is 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4nc(-c6ccccc6)nc6c4oc4ccccc46)c53)c2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4nc(-c6ccccc6-c6ccccc6)nc6ccccc46)c53)c2)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3nc(-c5ccc6oc7ccccc7c6c5)c5sc6ccccc6c5n3)c42)cc1.

What is the InChIKey of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is HIEKJHOWAFQYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4S.C56H30N4OS2.C56H32N4OS/c1-3-18-37(19-4-1)39-22-17-23-40(34-39)63-51-32-15-12-25-42(51)48-35-49-54(36-53(48)63)65-58-44-27-9-8-26-43(44)57-55(56(49)58)47-30-13-16-33-52(47)64(57)60-46-29-11-14-31-50(46)61-59(62-60)45-28-10-7-24-41(45)38-20-5-2-6-21-38;1-2-14-32(15-3-1)59-42-22-10-6-16-33(42)39-29-41-48(30-44(39)59)63-54-36-19-5-4-18-35(36)53-49(50(41)54)37-20-7-11-23-43(37)60(53)56-57-51(55-52(58-56)38-21-9-13-25-47(38)62-55)31-26-27-46-40(28-31)34-17-8-12-24-45(34)61-46;1-3-16-33(17-4-1)35-20-15-21-36(30-35)59-44-27-12-9-22-37(44)42-31-43-48(32-46(42)59)62-54-39-24-8-7-23-38(39)52-49(50(43)54)40-25-10-13-28-45(40)60(52)56-53-51(41-26-11-14-29-47(41)61-53)57-55(58-56)34-18-5-2-6-19-34/h1-36H;1-30H;1-32H.

What are the key properties of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 2493.03 g/mol, XLogP of 47.90, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-phenyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(3-phenylphenyl)-9-[2-(2-phenylphenyl)quinazolin-4-yl]-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene;2-phenyl-4-[22-(3-phenylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 158486680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).