9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene

C166H96N10S4 — CID 162052050

About 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene

9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene (PubChem CID 162052050) has the molecular formula C166H96N10S4 and a molecular weight of 2358.93 g/mol. Its IUPAC name is 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene.

Molecular Properties

• Compound Name: 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene
• PubChem CID: 162052050
• Molecular Formula: C166H96N10S4
• Molecular Weight: 2358.93 g/mol
• Exact Mass: 2356.67
• IUPAC Name: 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7cc8c9ccccc9n(-c9ccccc9)c8cc7sc6c6ccccc6c54)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6cc7c(cc6c5c5ccccc5c43)c3ccccc3n7-c3ccccc3)nc3c2sc2ccc4ccccc4c23)cc1.c1ccc2cc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4ccc6ccccc6c4)c53)ccc2c1
• InChI: InChI=1S/C64H38N4S.C54H30N4S2.C48H28N2S/c1-4-16-39(17-5-1)41-28-30-43(31-29-41)60-50-34-32-42-20-10-11-23-46(42)61(50)66-64(65-60)68-55-35-33-44(40-18-6-2-7-19-40)36-52(55)58-59-53-37-51-47-24-14-15-27-54(47)67(45-21-8-3-9-22-45)56(51)38-57(53)69-63(59)49-26-13-12-25-48(49)62(58)68;1-3-16-32(17-4-1)49-53-50(47-34-20-8-7-15-31(34)27-28-44(47)59-53)56-54(55-49)58-42-26-14-12-24-38(42)48-51(58)37-23-10-9-22-36(37)46-40-29-39-35-21-11-13-25-41(35)57(33-18-5-2-6-19-33)43(39)30-45(40)60-52(46)48;1-3-13-31-25-33(23-21-29(31)11-1)49-41-19-9-7-15-35(41)39-27-40-44(28-43(39)49)51-48-37-17-6-5-16-36(37)47-45(46(40)48)38-18-8-10-20-42(38)50(47)34-24-22-30-12-2-4-14-32(30)26-34/h1-38H;1-30H;1-28H
• InChIKey: YYRDBCZYGFFFNG-UHFFFAOYSA-N
• XLogP: 46.59
• TPSA: 81.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2358.93
LogP ≤ 5	46.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The IUPAC name of 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene (CID 162052050) is 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene.

What is the SMILES notation for 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The canonical SMILES for 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7cc8c9ccccc9n(-c9ccccc9)c8cc7sc6c6ccccc6c54)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6cc7c(cc6c5c5ccccc5c43)c3ccccc3n7-c3ccccc3)nc3c2sc2ccc4ccccc4c23)cc1.c1ccc2cc(-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4c4c(c6ccccc6n4-c4ccc6ccccc6c4)c53)ccc2c1.

What is the InChIKey of 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The InChIKey is YYRDBCZYGFFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4S.C54H30N4S2.C48H28N2S/c1-4-16-39(17-5-1)41-28-30-43(31-29-41)60-50-34-32-42-20-10-11-23-46(42)61(50)66-64(65-60)68-55-35-33-44(40-18-6-2-7-19-40)36-52(55)58-59-53-37-51-47-24-14-15-27-54(47)67(45-21-8-3-9-22-45)56(51)38-57(53)69-63(59)49-26-13-12-25-48(49)62(58)68;1-3-16-32(17-4-1)49-53-50(47-34-20-8-7-15-31(34)27-28-44(47)59-53)56-54(55-49)58-42-26-14-12-24-38(42)48-51(58)37-23-10-9-22-36(37)46-40-29-39-35-21-11-13-25-41(35)57(33-18-5-2-6-19-33)43(39)30-45(40)60-52(46)48;1-3-13-31-25-33(23-21-29(31)11-1)49-41-19-9-7-15-35(41)39-27-40-44(28-43(39)49)51-48-37-17-6-5-16-36(37)47-45(46(40)48)38-18-8-10-20-42(38)50(47)34-24-22-30-12-2-4-14-32(30)26-34/h1-38H;1-30H;1-28H.

What are the key properties of 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene has a molecular weight of 2358.93 g/mol, XLogP of 46.59, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9,22-dinaphthalen-2-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;5,22-diphenyl-9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-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(8),4,6,11,13,15,19(31),20,23,25,27,29-tetradecaene;27-phenyl-9-(13-phenyl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene is sourced from PubChem (CID 162052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).