2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C166H98N12S3 — CID 159531204

About 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159531204) has the molecular formula C166H98N12S3 and a molecular weight of 2356.89 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159531204
• Molecular Formula: C166H98N12S3
• Molecular Weight: 2356.89 g/mol
• Exact Mass: 2354.72
• IUPAC Name: 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(N6c7c(ccc8ccccc78)-c7cccc8cccc6c78)c6ccccc56)nc5c4sc4ccccc45)cccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5N5c6c(ccc7ccccc67)-c6cccc7cccc5c67)nc5c4sc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc(-c5ccc(N6c7c(ccc8ccccc78)-c7cccc8cccc6c78)cc5)nc5c4sc4ccccc45)cc32)cc1
• InChI: InChI=1S/C58H34N4S.2C54H32N4S/c1-2-18-37(19-3-1)61-47-27-10-8-23-44(47)53-46(26-14-29-50(53)61)55-57-54(45-24-9-11-30-51(45)63-57)59-58(60-55)43-33-34-48(40-22-7-6-21-39(40)43)62-49-28-13-17-36-16-12-25-41(52(36)49)42-32-31-35-15-4-5-20-38(35)56(42)62;1-2-17-36(18-3-1)57-44-24-9-6-20-38(44)43-32-35(29-31-46(43)57)50-53-51(42-22-8-11-27-48(42)59-53)56-54(55-50)41-21-7-10-25-45(41)58-47-26-13-16-34-15-12-23-39(49(34)47)40-30-28-33-14-4-5-19-37(33)52(40)58;1-2-15-37(16-3-1)57-45-21-8-6-18-40(45)41-30-27-36(32-47(41)57)50-53-51(44-19-7-9-23-48(44)59-53)56-54(55-50)35-24-28-38(29-25-35)58-46-22-11-14-34-13-10-20-42(49(34)46)43-31-26-33-12-4-5-17-39(33)52(43)58/h1-34H;2*1-32H
• InChIKey: MDACBMQSLGJOCZ-UHFFFAOYSA-N
• XLogP: 46.25
• TPSA: 101.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.89
LogP ≤ 5	46.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 159531204) is 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(N6c7c(ccc8ccccc78)-c7cccc8cccc6c78)c6ccccc56)nc5c4sc4ccccc45)cccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5N5c6c(ccc7ccccc67)-c6cccc7cccc5c67)nc5c4sc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc(-c5ccc(N6c7c(ccc8ccccc78)-c7cccc8cccc6c78)cc5)nc5c4sc4ccccc45)cc32)cc1.

What is the InChIKey of 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MDACBMQSLGJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S.2C54H32N4S/c1-2-18-37(19-3-1)61-47-27-10-8-23-44(47)53-46(26-14-29-50(53)61)55-57-54(45-24-9-11-30-51(45)63-57)59-58(60-55)43-33-34-48(40-22-7-6-21-39(40)43)62-49-28-13-17-36-16-12-25-41(52(36)49)42-32-31-35-15-4-5-20-38(35)56(42)62;1-2-17-36(18-3-1)57-44-24-9-6-20-38(44)43-32-35(29-31-46(43)57)50-53-51(42-22-8-11-27-48(42)59-53)56-54(55-50)41-21-7-10-25-45(41)58-47-26-13-16-34-15-12-23-39(49(34)47)40-30-28-33-14-4-5-19-37(33)52(40)58;1-2-15-37(16-3-1)57-45-21-8-6-18-40(45)41-30-27-36(32-47(41)57)50-53-51(44-19-7-9-23-48(44)59-53)56-54(55-50)35-24-28-38(29-25-35)58-46-22-11-14-34-13-10-20-42(49(34)46)43-31-26-33-12-4-5-17-39(33)52(43)58/h1-34H;2*1-32H.

What are the key properties of 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2356.89 g/mol, XLogP of 46.25, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159531204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).