12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 118449373

About 12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 118449373) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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: 118449373
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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: c1ccc2c(-c3cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)nc(-c4cccc5ccccc45)n3)cccc2c1
• InChI: InChI=1S/C50H31N3/c1-5-17-38-32(11-1)15-9-21-42(38)45-31-44(51-50(52-45)43-22-10-16-33-12-2-6-18-39(33)43)36-23-27-37(28-24-36)53-46-29-25-34-13-3-7-19-40(34)48(46)49-41-20-8-4-14-35(41)26-30-47(49)53/h1-31H
• InChIKey: OHRCGIVPJYZPNM-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 118449373) is 12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 c1ccc2c(-c3cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)nc(-c4cccc5ccccc45)n3)cccc2c1.

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

What are the key properties of 12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-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 118449373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).