12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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

C48H31N3 — CID 122551002

About 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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: 122551002
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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: c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C48H31N3/c1-3-15-34(16-4-1)42-31-43(50-48(49-42)35-17-5-2-6-18-35)38-21-11-19-36(29-38)37-20-12-22-39(30-37)51-44-27-25-32-13-7-9-23-40(32)46(44)47-41-24-10-8-14-33(41)26-28-45(47)51/h1-31H
• InChIKey: QNORPFHFPOIUKO-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002) is 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 QNORPFHFPOIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-15-34(16-4-1)42-31-43(50-48(49-42)35-17-5-2-6-18-35)38-21-11-19-36(29-38)37-20-12-22-39(30-37)51-44-27-25-32-13-7-9-23-40(32)46(44)47-41-24-10-8-14-33(41)26-28-45(47)51/h1-31H.

What are the key properties of 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 649.80 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).