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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C106H60N6O2S2 — CID 163564942

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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163564942) has the molecular formula C106H60N6O2S2 and a molecular weight of 1513.82 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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 163564942
• Molecular Formula: C106H60N6O2S2
• Molecular Weight: 1513.82 g/mol
• Exact Mass: 1512.42
• 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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4cccc(-n6c7ccc8ccccc8c7c7ccc8ccccc8c76)c45)nc4c3sc3ccccc34)c2)cc1.c1ccc2cc(-c3nc(-c4cccc5c4oc4cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c45)nc4c3sc3ccccc34)ccc2c1
• InChI: InChI=1S/C54H31N3OS.C52H29N3OS/c1-2-13-32(14-3-1)35-17-10-18-36(31-35)49-53-50(39-21-8-9-26-46(39)59-53)56-54(55-49)42-23-11-22-41-48-43(24-12-25-45(48)58-52(41)42)57-44-30-28-33-15-4-6-19-37(33)47(44)40-29-27-34-16-5-7-20-38(34)51(40)57;1-2-14-33-29-34(24-23-30(33)11-1)48-51-49(37-17-7-8-22-44(37)57-51)54-52(53-48)39-19-9-18-38-45-40(20-10-21-43(45)56-50(38)39)55-41-27-25-31-12-3-5-15-35(31)46(41)47-36-16-6-4-13-32(36)26-28-42(47)55/h1-31H;1-29H
• InChIKey: FUKJVXCPVYLXNM-UHFFFAOYSA-N
• XLogP: 29.78
• TPSA: 87.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.82
LogP ≤ 5	29.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163564942) 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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4cccc(-n6c7ccc8ccccc8c7c7ccc8ccccc8c76)c45)nc4c3sc3ccccc34)c2)cc1.c1ccc2cc(-c3nc(-c4cccc5c4oc4cccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)c45)nc4c3sc3ccccc34)ccc2c1.

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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FUKJVXCPVYLXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS.C52H29N3OS/c1-2-13-32(14-3-1)35-17-10-18-36(31-35)49-53-50(39-21-8-9-26-46(39)59-53)56-54(55-49)42-23-11-22-41-48-43(24-12-25-45(48)58-52(41)42)57-44-30-28-33-15-4-6-19-37(33)47(44)40-29-27-34-16-5-7-20-38(34)51(40)57;1-2-14-33-29-34(24-23-30(33)11-1)48-51-49(37-17-7-8-22-44(37)57-51)54-52(53-48)39-19-9-18-38-45-40(20-10-21-43(45)56-50(38)39)55-41-27-25-31-12-3-5-15-35(31)46(41)47-36-16-6-4-13-32(36)26-28-42(47)55/h1-31H;1-29H.

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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1513.82 g/mol, XLogP of 29.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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)dibenzofuran-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163564942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).