29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C184H112B3N13O3S — CID 162073591

About 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 162073591) has the molecular formula C184H112B3N13O3S and a molecular weight of 2631.60 g/mol. Its IUPAC name is 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 162073591
• Molecular Formula: C184H112B3N13O3S
• Molecular Weight: 2631.60 g/mol
• Exact Mass: 2629.99
• IUPAC Name: 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: [2H]c1cc([2H])c(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3oc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1cc([2H])c(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1cc([2H])c(-c2nc(N3c4c(c5ccccc5c5c4oc4ccccc45)-c4c(ccc5ccccc45)N3c3c([2H])cc([2H])cc3[2H])nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3oc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1
• InChI: InChI=1S/2C46H28BN3O.C46H28BN3S.C46H28N4O/c3*1-3-16-30(17-4-1)43-35-23-11-13-25-38(35)48-46(49-43)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-37(41)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)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)49(50)31-18-5-2-6-19-31/h4*1-28H/i1D,16D,17D;1D,16D;1D,16D,17D;1D,2D,16D,17D,18D,19D
• InChIKey: ZBKLAENJYPZSNT-VDUQLYELSA-N
• XLogP: 44.12
• TPSA: 158.74 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2631.60
LogP ≤ 5	44.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 162073591) is 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is [2H]c1cc([2H])c(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3oc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1cc([2H])c(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1cc([2H])c(-c2nc(N3c4c(c5ccccc5c5c4oc4ccccc45)-c4c(ccc5ccccc45)N3c3c([2H])cc([2H])cc3[2H])nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3oc5ccccc5c3c3ccccc43)nc3ccccc23)c([2H])c1.

What is the InChIKey of 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is ZBKLAENJYPZSNT-VDUQLYELSA-N. The full InChI is InChI=1S/2C46H28BN3O.C46H28BN3S.C46H28N4O/c3*1-3-16-30(17-4-1)43-35-23-11-13-25-38(35)48-46(49-43)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-37(41)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)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)49(50)31-18-5-2-6-19-31/h4*1-28H/i1D,16D,17D;1D,16D;1D,16D,17D;1D,2D,16D,17D,18D,19D.

What are the key properties of 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2631.60 g/mol, XLogP of 44.12, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 162073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).