6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine

C46H27N3O — CID 176876386

About 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine

6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176876386) has the molecular formula C46H27N3O and a molecular weight of 661.89 g/mol. Its IUPAC name is 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 176876386
• Molecular Formula: C46H27N3O
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.37
• IUPAC Name: 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4c(-c5c([2H])c([2H])c6c7c5c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c(c57)n6-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc4c3n2)c([2H])c1[2H]
• InChI: InChI=1S/C46H27N3O/c1-4-14-28(15-5-1)42-45-43(48-46(47-42)29-16-6-2-7-17-29)36-24-12-23-35(44(36)50-45)34-26-27-38-41-39(34)32-21-11-10-20-31(32)33-22-13-25-37(40(33)41)49(38)30-18-8-3-9-19-30/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,26D,27D
• InChIKey: KCFHZAQWEHNEBK-JIWMLDLLSA-N
• XLogP: 12.22
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 176876386) is 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4c(-c5c([2H])c([2H])c6c7c5c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c(c57)n6-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc4c3n2)c([2H])c1[2H].

What is the InChIKey of 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is KCFHZAQWEHNEBK-JIWMLDLLSA-N. The full InChI is InChI=1S/C46H27N3O/c1-4-14-28(15-5-1)42-45-43(48-46(47-42)29-16-6-2-7-17-29)36-24-12-23-35(44(36)50-45)34-26-27-38-41-39(34)32-21-11-10-20-31(32)33-22-13-25-37(40(33)41)49(38)30-18-8-3-9-19-30/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,26D,27D.

What are the key properties of 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine?

6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 661.89 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176876386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).