2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine

C112H68N6OS — CID 159742495

About 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 159742495) has the molecular formula C112H68N6OS and a molecular weight of 1545.88 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 159742495
• Molecular Formula: C112H68N6OS
• Molecular Weight: 1545.88 g/mol
• Exact Mass: 1544.52
• IUPAC Name: 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cc3oc4nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6ccccc56)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1.c1ccc(-c2cc3sc4nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H35N3O.C54H33N3S/c1-4-16-36(17-5-1)47-34-50-53(35-48(47)37-18-6-2-7-19-37)62-58-54(50)55(39-21-8-3-9-22-39)59-57(60-58)46-30-31-51(44-27-15-14-26-43(44)46)61-52-33-41-24-11-10-23-40(41)32-49(52)45-29-28-38-20-12-13-25-42(38)56(45)61;1-4-14-34(15-5-1)44-32-47-49(33-45(44)35-16-6-2-7-17-35)58-54-50(47)51(37-19-8-3-9-20-37)55-53(56-54)38-24-27-41(28-25-38)57-48-31-40-22-11-10-21-39(40)30-46(48)43-29-26-36-18-12-13-23-42(36)52(43)57/h1-35H;1-33H
• InChIKey: NCQDNHFNHHGHTJ-UHFFFAOYSA-N
• XLogP: 30.52
• TPSA: 74.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.88
LogP ≤ 5	30.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 159742495) is 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cc3oc4nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6ccccc56)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1.c1ccc(-c2cc3sc4nc(-c5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1.

What is the InChIKey of 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is NCQDNHFNHHGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O.C54H33N3S/c1-4-16-36(17-5-1)47-34-50-53(35-48(47)37-18-6-2-7-19-37)62-58-54(50)55(39-21-8-3-9-22-39)59-57(60-58)46-30-31-51(44-27-15-14-26-43(44)46)61-52-33-41-24-11-10-23-40(41)32-49(52)45-29-28-38-20-12-13-25-42(38)56(45)61;1-4-14-34(15-5-1)44-32-47-49(33-45(44)35-16-6-2-7-17-35)58-54-50(47)51(37-19-8-3-9-20-37)55-53(56-54)38-24-27-41(28-25-38)57-48-31-40-22-11-10-21-39(40)30-46(48)43-29-26-36-18-12-13-23-42(36)52(43)57/h1-35H;1-33H.

What are the key properties of 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?

2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1545.88 g/mol, XLogP of 30.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 159742495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).