26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane

C47H32N3PS — CID 159607402

About 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane

26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane (PubChem CID 159607402) has the molecular formula C47H32N3PS and a molecular weight of 702.84 g/mol. Its IUPAC name is 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane.

Molecular Properties

• Compound Name: 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane
• PubChem CID: 159607402
• Molecular Formula: C47H32N3PS
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.21
• IUPAC Name: 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane
• SMILES: C.[2H]c1cc2ccccc2c2c1P(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12
• InChI: InChI=1S/C46H28N3PS.CH4/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)49-44-41(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)50(49)31-18-5-2-6-19-31;/h1-28H;1H4/i28D
• InChIKey: MMGGLLVMMMHURF-LJTPQPBWSA-N
• XLogP: 12.77
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane?

The IUPAC name of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane (CID 159607402) is 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane.

What is the SMILES notation for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane?

The canonical SMILES for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane is C.[2H]c1cc2ccccc2c2c1P(c1ccccc1)N(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2sc3ccccc3c12.

What is the InChIKey of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane?

The InChIKey is MMGGLLVMMMHURF-LJTPQPBWSA-N. The full InChI is InChI=1S/C46H28N3PS.CH4/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)49-44-41(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)50(49)31-18-5-2-6-19-31;/h1-28H;1H4/i28D;.

What are the key properties of 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane?

26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane has a molecular weight of 702.84 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[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;methane is sourced from PubChem (CID 159607402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).