2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C54H33N3OS — CID 166701995

About 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166701995) has the molecular formula C54H33N3OS and a molecular weight of 771.94 g/mol. Its IUPAC name is 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 166701995
• Molecular Formula: C54H33N3OS
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.23
• IUPAC Name: 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=CCCC(c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccc9ccccc9c8c8c9ccccc9ccc87)cccc6c45)nc4c3sc3ccccc34)cc2)=C1
• InChI: InChI=1S/C54H33N3OS/c1-2-12-32(13-3-1)33-24-26-36(27-25-33)50-53-51(39-18-8-9-23-46(39)59-53)56-54(55-50)41-20-11-22-45-47(41)40-19-10-21-44(52(40)58-45)57-42-30-28-34-14-4-6-16-37(34)48(42)49-38-17-7-5-15-35(38)29-31-43(49)57/h1-2,4-12,14-31H,3,13H2
• InChIKey: TVUYOBDFJBNRRE-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.94
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 166701995) is 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is C1=CCCC(c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccc9ccccc9c8c8c9ccccc9ccc87)cccc6c45)nc4c3sc3ccccc34)cc2)=C1.

What is the InChIKey of 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is TVUYOBDFJBNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3OS/c1-2-12-32(13-3-1)33-24-26-36(27-25-33)50-53-51(39-18-8-9-23-46(39)59-53)56-54(55-50)41-20-11-22-45-47(41)40-19-10-21-44(52(40)58-45)57-42-30-28-34-14-4-6-16-37(34)48(42)49-38-17-7-5-15-35(38)29-31-43(49)57/h1-2,4-12,14-31H,3,13H2.

What are the key properties of 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 771.94 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(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)dibenzofuran-1-yl]-4-(4-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166701995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).