2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine

C42H23N3O2 — CID 146392071

About 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine

2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146392071) has the molecular formula C42H23N3O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 146392071
• Molecular Formula: C42H23N3O2
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.18
• IUPAC Name: 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc(-c2cccc3oc4ccccc4c23)c2oc3ccccc3c2n1
• InChI: InChI=1S/C42H23N3O2/c1-2-12-26-23-33-31(22-25(26)11-1)37-27-13-4-3-10-24(27)20-21-32(37)45(33)42-43-39-29-15-6-8-18-35(29)47-41(39)40(44-42)30-16-9-19-36-38(30)28-14-5-7-17-34(28)46-36/h1-23H
• InChIKey: YWZULLGZZSXSAU-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 146392071) is 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc(-c2cccc3oc4ccccc4c23)c2oc3ccccc3c2n1.

What is the InChIKey of 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is YWZULLGZZSXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O2/c1-2-12-26-23-33-31(22-25(26)11-1)37-27-13-4-3-10-24(27)20-21-32(37)45(33)42-43-39-29-15-6-8-18-35(29)47-41(39)40(44-42)30-16-9-19-36-38(30)28-14-5-7-17-34(28)46-36/h1-23H.

What are the key properties of 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine?

2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 601.67 g/mol, XLogP of 11.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146392071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).