29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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

C40H23N3OS — CID 170033183

About 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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-phenylquinazolin-2-yl)-28-oxa-9-thia-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 170033183) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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: 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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: 170033183
• Molecular Formula: C40H23N3OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.16
• IUPAC Name: 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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: c1ccc(-c2nc(N3Oc4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc3ccccc23)cc1
• InChI: InChI=1S/C40H23N3OS/c1-2-13-25(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)22-23-32(34)44-43)27-16-6-7-17-28(27)39-36(38)30-19-9-11-21-33(30)45-39/h1-23H
• InChIKey: IUZKGLYOGSQCJG-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 170033183) is 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 c1ccc(-c2nc(N3Oc4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc3ccccc23)cc1.

What is the InChIKey of 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 IUZKGLYOGSQCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-13-25(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)22-23-32(34)44-43)27-16-6-7-17-28(27)39-36(38)30-19-9-11-21-33(30)45-39/h1-23H.

What are the key properties of 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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-phenylquinazolin-2-yl)-28-oxa-9-thia-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 593.71 g/mol, XLogP of 11.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-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 170033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).