2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C54H31N3OS — CID 162501397

About 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162501397) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 162501397
• Molecular Formula: C54H31N3OS
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.22
• IUPAC Name: 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4c(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cccc45)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C54H31N3OS/c1-2-11-32(12-3-1)33-21-23-35(24-22-33)50-53-51(42-17-8-9-20-48(42)59-53)56-54(55-50)38-25-27-40-41-18-10-19-45(52(41)58-47(40)31-38)57-44-28-26-34-13-6-7-16-39(34)49(44)43-29-36-14-4-5-15-37(36)30-46(43)57/h1-31H
• InChIKey: TXYMYFGYWMMEBX-UHFFFAOYSA-N
• XLogP: 15.15
• 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	769.93
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 162501397) is 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4c(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cccc45)nc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is TXYMYFGYWMMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c1-2-11-32(12-3-1)33-21-23-35(24-22-33)50-53-51(42-17-8-9-20-48(42)59-53)56-54(55-50)38-25-27-40-41-18-10-19-45(52(41)58-47(40)31-38)57-44-28-26-34-13-6-7-16-39(34)49(44)43-29-36-14-4-5-15-37(36)30-46(43)57/h1-31H.

What are the key properties of 2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 769.93 g/mol, XLogP of 15.15, 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[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162501397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).