2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C52H29N3OS — CID 167424185

About 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167424185) has the molecular formula C52H29N3OS and a molecular weight of 743.89 g/mol. Its IUPAC name is 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 167424185
• Molecular Formula: C52H29N3OS
• Molecular Weight: 743.89 g/mol
• Exact Mass: 743.20
• IUPAC Name: 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4oc5ccc6ccccc6c5c34)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C52H29N3OS/c1-2-15-33(16-3-1)49-51-50(38-20-10-11-21-44(38)57-51)54-52(53-49)39-28-34(29-43-48(39)47-37-19-9-6-14-32(37)24-27-42(47)56-43)55-40-25-22-30-12-4-7-17-35(30)45(40)46-36-18-8-5-13-31(36)23-26-41(46)55/h1-29H
• InChIKey: VUSPXPOFUYVCPJ-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.89
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 167424185) is 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4oc5ccc6ccccc6c5c34)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is VUSPXPOFUYVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3OS/c1-2-15-33(16-3-1)49-51-50(38-20-10-11-21-44(38)57-51)54-52(53-49)39-28-34(29-43-48(39)47-37-19-9-6-14-32(37)24-27-42(47)56-43)55-40-25-22-30-12-4-7-17-35(30)45(40)46-36-18-8-5-13-31(36)23-26-41(46)55/h1-29H.

What are the key properties of 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 743.89 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167424185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).