26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

C173H104BN13O4S2 — CID 161329751

About 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 161329751) has the molecular formula C173H104BN13O4S2 and a molecular weight of 2512.82 g/mol. Its IUPAC name is 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 161329751
• Molecular Formula: C173H104BN13O4S2
• Molecular Weight: 2512.82 g/mol
• Exact Mass: 2510.84
• IUPAC Name: 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: [2H]c1cc2c([2H])cccc2c2c1B(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12.[2H]c1cc2ccccc2c2c1N(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12.[2H]c1cc2ccccc2c2c1ON(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2oc3c([2H])cccc3c12.[2H]c1cccc2c1oc1c3ccccc3c3c(c21)N(c1nc(-c2ccccc2)c2ccccc2n1)Oc1c-3cc2ccccc2c1C([2H])([2H])[2H]
• InChI: InChI=1S/C46H28BN3S.C46H28N4S.C41H25N3O2.C40H23N3O2/c1-3-16-30(17-4-1)43-35-23-11-13-25-38(35)48-46(49-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-39(36)51-45)40-32-20-8-7-15-29(32)27-28-37(40)47(50)31-18-5-2-6-19-31;1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-39(36)51-45)40-32-20-8-7-15-29(32)27-28-38(40)49(50)31-18-5-2-6-19-31;1-24-27-16-6-5-15-26(27)23-32-35-28-17-7-8-18-29(28)40-36(31-20-10-12-22-34(31)45-40)38(35)44(46-39(24)32)41-42-33-21-11-9-19-30(33)37(43-41)25-13-3-2-4-14-25;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-38-35(34-26-15-5-4-12-24(26)22-23-33(34)45-43)27-16-6-7-17-28(27)39-36(38)30-19-9-11-21-32(30)44-39/h2*1-28H;2-23H,1H3;1-23H/i15D,28D;28D;1D3,22D;21D,23D
• InChIKey: VLGLCXBYVVOANQ-VQYZLKNRSA-N
• XLogP: 45.28
• TPSA: 164.06 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2512.82
LogP ≤ 5	45.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (CID 161329751) is 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is [2H]c1cc2c([2H])cccc2c2c1B(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12.[2H]c1cc2ccccc2c2c1N(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12.[2H]c1cc2ccccc2c2c1ON(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2oc3c([2H])cccc3c12.[2H]c1cccc2c1oc1c3ccccc3c3c(c21)N(c1nc(-c2ccccc2)c2ccccc2n1)Oc1c-3cc2ccccc2c1C([2H])([2H])[2H].

What is the InChIKey of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is VLGLCXBYVVOANQ-VQYZLKNRSA-N. The full InChI is InChI=1S/C46H28BN3S.C46H28N4S.C41H25N3O2.C40H23N3O2/c1-3-16-30(17-4-1)43-35-23-11-13-25-38(35)48-46(49-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-39(36)51-45)40-32-20-8-7-15-29(32)27-28-37(40)47(50)31-18-5-2-6-19-31;1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-39(36)51-45)40-32-20-8-7-15-29(32)27-28-38(40)49(50)31-18-5-2-6-19-31;1-24-27-16-6-5-15-26(27)23-32-35-28-17-7-8-18-29(28)40-36(31-20-10-12-22-34(31)45-40)38(35)44(46-39(24)32)41-42-33-21-11-9-19-30(33)37(43-41)25-13-3-2-4-14-25;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-38-35(34-26-15-5-4-12-24(26)22-23-33(34)45-43)27-16-6-7-17-28(27)39-36(38)30-19-9-11-21-32(30)44-39/h2*1-28H;2-23H,1H3;1-23H/i15D,28D;28D;1D3,22D;21D,23D.

What are the key properties of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2512.82 g/mol, XLogP of 45.28, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 161329751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).