12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C49H34N4 — CID 158271052

About 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 158271052) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 158271052
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)c3)n2)c1C
• InChI: InChI=1S/C49H34N4/c1-31-14-6-8-22-38(31)39-24-13-25-40(32(39)2)49-51-47(35-16-4-3-5-17-35)50-48(52-49)36-20-10-21-37(30-36)53-43-27-12-19-34-18-11-26-42(45(34)43)46-41-23-9-7-15-33(41)28-29-44(46)53/h3-30H,1-2H3
• InChIKey: GJAMMBCWLGLFLL-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 158271052) is 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)c3)n2)c1C.

What is the InChIKey of 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is GJAMMBCWLGLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-31-14-6-8-22-38(31)39-24-13-25-40(32(39)2)49-51-47(35-16-4-3-5-17-35)50-48(52-49)36-20-10-21-37(30-36)53-43-27-12-19-34-18-11-26-42(45(34)43)46-41-23-9-7-15-33(41)28-29-44(46)53/h3-30H,1-2H3.

What are the key properties of 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 678.84 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 158271052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).