3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene

C48H37N5 — CID 129269115

About 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene

3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene (PubChem CID 129269115) has the molecular formula C48H37N5 and a molecular weight of 683.86 g/mol. Its IUPAC name is 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene.

Molecular Properties

• Compound Name: 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene
• PubChem CID: 129269115
• Molecular Formula: C48H37N5
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.30
• IUPAC Name: 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene
• SMILES: C1=Cc2c(c3nc(-c4ccccc4)n(-c4cccc(-c5cccc(C6=CC(c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3c3ccccc23)CN1
• InChI: InChI=1S/C48H37N5/c1-4-14-32(15-5-1)43-30-44(51-47(50-43)33-16-6-2-7-17-33)37-22-12-20-35(28-37)36-21-13-23-38(29-36)53-46-41-25-11-10-24-39(41)40-26-27-49-31-42(40)45(46)52-48(53)34-18-8-3-9-19-34/h1-30,43,47,49-51H,31H2
• InChIKey: MICFVJKAJKPHDQ-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 53.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene?

The IUPAC name of 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene (CID 129269115) is 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene.

What is the SMILES notation for 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene?

The canonical SMILES for 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene is C1=Cc2c(c3nc(-c4ccccc4)n(-c4cccc(-c5cccc(C6=CC(c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3c3ccccc23)CN1.

What is the InChIKey of 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene?

The InChIKey is MICFVJKAJKPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N5/c1-4-14-32(15-5-1)43-30-44(51-47(50-43)33-16-6-2-7-17-33)37-22-12-20-35(28-37)36-21-13-23-38(29-36)53-46-41-25-11-10-24-39(41)40-26-27-49-31-42(40)45(46)52-48(53)34-18-8-3-9-19-34/h1-30,43,47,49-51H,31H2.

What are the key properties of 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene?

3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene has a molecular weight of 683.86 g/mol, XLogP of 10.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),10,13,15-heptaene is sourced from PubChem (CID 129269115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).