2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C55H32N4S — CID 155789243

About 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155789243) has the molecular formula C55H32N4S and a molecular weight of 780.96 g/mol. Its IUPAC name is 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 155789243
• Molecular Formula: C55H32N4S
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.23
• IUPAC Name: 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)c3sc4ccccc4c3n2)c2cc(N3c4ccc5ccccc5c4-c4cccc5cccc3c45)ccc2c1
• InChI: InChI=1S/C55H32N4S/c1-2-16-40-33(10-1)28-30-47-50(40)44-20-6-12-36-13-8-21-46(49(36)44)59(47)39-29-27-34-11-5-19-42(45(34)32-39)55-57-52(54-53(58-55)43-17-3-4-22-48(43)60-54)38-25-23-35(24-26-38)41-18-7-14-37-15-9-31-56-51(37)41/h1-32H
• InChIKey: NPTCGTMPVRXUTA-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155789243) is 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2nc(-c3ccc(-c4cccc5cccnc45)cc3)c3sc4ccccc4c3n2)c2cc(N3c4ccc5ccccc5c4-c4cccc5cccc3c45)ccc2c1.

What is the InChIKey of 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is NPTCGTMPVRXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4S/c1-2-16-40-33(10-1)28-30-47-50(40)44-20-6-12-36-13-8-21-46(49(36)44)59(47)39-29-27-34-11-5-19-42(45(34)32-39)55-57-52(54-53(58-55)43-17-3-4-22-48(43)60-54)38-25-23-35(24-26-38)41-18-7-14-37-15-9-31-56-51(37)41/h1-32H.

What are the key properties of 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 780.96 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155789243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).