29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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

C184H112B4N12O2S2 — CID 158818113

About 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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 (PubChem CID 158818113) has the molecular formula C184H112B4N12O2S2 and a molecular weight of 2636.42 g/mol. Its IUPAC name is 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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.

Molecular Properties

• Compound Name: 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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
• PubChem CID: 158818113
• Molecular Formula: C184H112B4N12O2S2
• Molecular Weight: 2636.42 g/mol
• Exact Mass: 2634.92
• IUPAC Name: 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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
• SMILES: [2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5oc3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1ccccc1-c1nc(N2B(c3ccccc3)c3ccc4ccccc4c3-c3c2c2c4ccccc4oc2c2ccccc32)nc2ccccc12.[2H]c1ccccc1-c1nc(N2B(c3ccccc3)c3ccc4ccccc4c3-c3c2c2c4ccccc4sc2c2ccccc32)nc2ccccc12
• InChI: InChI=1S/2C46H28BN3O.2C46H28BN3S/c4*1-3-16-30(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/h4*1-28H/i1D,16D;16D;1D,16D;16D
• InChIKey: IVNJQHBSUMCICB-WCXSGURPSA-N
• XLogP: 42.65
• TPSA: 142.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2636.42
LogP ≤ 5	42.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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?

The IUPAC name of 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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 (CID 158818113) is 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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.

What is the SMILES notation for 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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?

The canonical SMILES for 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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 is [2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5oc3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1ccc(-c2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc3ccccc23)c([2H])c1.[2H]c1ccccc1-c1nc(N2B(c3ccccc3)c3ccc4ccccc4c3-c3c2c2c4ccccc4oc2c2ccccc32)nc2ccccc12.[2H]c1ccccc1-c1nc(N2B(c3ccccc3)c3ccc4ccccc4c3-c3c2c2c4ccccc4sc2c2ccccc32)nc2ccccc12.

What is the InChIKey of 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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?

The InChIKey is IVNJQHBSUMCICB-WCXSGURPSA-N. The full InChI is InChI=1S/2C46H28BN3O.2C46H28BN3S/c4*1-3-16-30(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/h4*1-28H/i1D,16D;16D;1D,16D;16D.

What are the key properties of 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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?

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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 has a molecular weight of 2636.42 g/mol, XLogP of 42.65, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-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 is sourced from PubChem (CID 158818113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).