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

C132H79N11O2S2 — CID 160765569

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

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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 (PubChem CID 160765569) has the molecular formula C132H79N11O2S2 and a molecular weight of 1918.31 g/mol. Its IUPAC name is 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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.

Molecular Properties

• Compound Name: 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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
• PubChem CID: 160765569
• Molecular Formula: C132H79N11O2S2
• Molecular Weight: 1918.31 g/mol
• Exact Mass: 1916.60
• IUPAC Name: 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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
• SMILES: [2H]c1ccccc1-c1nc(N2Sc3ccc4ccccc4c3-c3c2c2c4ccccc4sc2c2ccccc32)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4oc5ccccc5c34)-c3c(ccc4ccccc34)N2c2ccccc2)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4oc5ccccc5c34)-c3cc4ccccc4cc3N2c2ccccc2)nc2ccccc12
• InChI: InChI=1S/2C46H28N4O.C40H23N3S2/c1-3-16-30(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;1-3-15-29(16-4-1)43-35-23-11-13-25-38(35)47-46(48-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-40(36)51-45)37-27-30-17-7-8-18-31(30)28-39(37)49(50)32-19-5-2-6-20-32;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;1-23H/i16D;15D;13D
• InChIKey: RYQHKSHKQXHONF-VEMIEVLVSA-N
• XLogP: 36.55
• TPSA: 119.82 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.31
LogP ≤ 5	36.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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 (CID 160765569) is 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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.

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

The canonical SMILES for 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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 is [2H]c1ccccc1-c1nc(N2Sc3ccc4ccccc4c3-c3c2c2c4ccccc4sc2c2ccccc32)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4oc5ccccc5c34)-c3c(ccc4ccccc34)N2c2ccccc2)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4oc5ccccc5c34)-c3cc4ccccc4cc3N2c2ccccc2)nc2ccccc12.

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

The InChIKey is RYQHKSHKQXHONF-VEMIEVLVSA-N. The full InChI is InChI=1S/2C46H28N4O.C40H23N3S2/c1-3-16-30(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;1-3-15-29(16-4-1)43-35-23-11-13-25-38(35)47-46(48-43)50-44-41(33-21-9-10-22-34(33)45-42(44)36-24-12-14-26-40(36)51-45)37-27-30-17-7-8-18-31(30)28-39(37)49(50)32-19-5-2-6-20-32;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;1-23H/i16D;15D;13D.

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

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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 has a molecular weight of 1918.31 g/mol, XLogP of 36.55, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-(2-deuteriophenyl)quinazolin-2-yl]-9,28-dithia-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-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;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-28,29-diazaheptacyclo[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 is sourced from PubChem (CID 160765569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).