2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine

C46H26N4OS — CID 122599862

About 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122599862) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 122599862
• Molecular Formula: C46H26N4OS
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.18
• IUPAC Name: 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7c(n6)sc6ccccc67)cc5n(-c5ccc6c(c5)oc5ccccc56)c4ccc32)cc1
• InChI: InChI=1S/C46H26N4OS/c1-2-10-28(11-3-1)49-36-15-7-4-14-33(36)43-37(49)22-23-38-44(43)34-20-18-27(45-47-26-35-32-13-6-9-17-42(32)52-46(35)48-45)24-39(34)50(38)29-19-21-31-30-12-5-8-16-40(30)51-41(31)25-29/h1-26H
• InChIKey: XVZKSKJLYLCVRE-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 122599862) is 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7c(n6)sc6ccccc67)cc5n(-c5ccc6c(c5)oc5ccccc56)c4ccc32)cc1.

What is the InChIKey of 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is XVZKSKJLYLCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-2-10-28(11-3-1)49-36-15-7-4-14-33(36)43-37(49)22-23-38-44(43)34-20-18-27(45-47-26-35-32-13-6-9-17-42(32)52-46(35)48-45)24-39(34)50(38)29-19-21-31-30-12-5-8-16-40(30)51-41(31)25-29/h1-26H.

What are the key properties of 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?

2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 682.81 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122599862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).