12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C50H31N3 — CID 118449363

About 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 118449363) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 118449363
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cccc4c(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cccc34)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C50H31N3/c1-2-15-35(16-3-1)43-31-44(52-50(51-43)37-25-24-32-12-4-5-17-36(32)30-37)41-21-10-22-42-40(41)20-11-23-45(42)53-46-28-26-33-13-6-8-18-38(33)48(46)49-39-19-9-7-14-34(39)27-29-47(49)53/h1-31H
• InChIKey: GCMREUZTWWPFNU-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 118449363) is 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3cccc4c(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cccc34)nc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is GCMREUZTWWPFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-2-15-35(16-3-1)43-31-44(52-50(51-43)37-25-24-32-12-4-5-17-36(32)30-37)41-21-10-22-42-40(41)20-11-23-45(42)53-46-28-26-33-13-6-8-18-38(33)48(46)49-39-19-9-7-14-34(39)27-29-47(49)53/h1-31H.

What are the key properties of 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 673.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 118449363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).