9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C44H28N4O — CID 118041157

About 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 118041157) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 118041157
• Molecular Formula: C44H28N4O
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.23
• IUPAC Name: 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)o6)c5ccc43)n2)cc1
• InChI: InChI=1S/C44H28N4O/c1-4-14-29(15-5-1)34-28-35(30-16-6-2-7-17-30)46-44(45-34)48-37-23-13-11-21-33(37)43-39(48)25-24-38-42(43)32-20-10-12-22-36(32)47(38)41-27-26-40(49-41)31-18-8-3-9-19-31/h1-28H
• InChIKey: POMRLZFVDVZAAB-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 118041157) is 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7)o6)c5ccc43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is POMRLZFVDVZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c1-4-14-29(15-5-1)34-28-35(30-16-6-2-7-17-30)46-44(45-34)48-37-23-13-11-21-33(37)43-39(48)25-24-38-42(43)32-20-10-12-22-36(32)47(38)41-27-26-40(49-41)31-18-8-3-9-19-31/h1-28H.

What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 628.74 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenylpyrimidin-2-yl)-14-(5-phenylfuran-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 118041157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).