18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

C51H31N5 — CID 139555597

About 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (PubChem CID 139555597) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
• PubChem CID: 139555597
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4c5ccccc5ccc4c4c5c6ccccc6n(-c6ccccc6)c5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C51H31N5/c1-3-18-34(19-4-1)49-52-50(40-28-15-20-32-16-7-9-23-36(32)40)54-51(53-49)56-46-37-24-10-8-17-33(37)30-31-42(46)45-44-41-27-13-14-29-43(41)55(35-21-5-2-6-22-35)47(44)38-25-11-12-26-39(38)48(45)56/h1-31H
• InChIKey: YGVXJLHNTWWTNG-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The IUPAC name of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (CID 139555597) is 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The canonical SMILES for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4c5ccccc5ccc4c4c5c6ccccc6n(-c6ccccc6)c5c5ccccc5c43)n2)cc1.

What is the InChIKey of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The InChIKey is YGVXJLHNTWWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-3-18-34(19-4-1)49-52-50(40-28-15-20-32-16-7-9-23-36(32)40)54-51(53-49)56-46-37-24-10-8-17-33(37)30-31-42(46)45-44-41-27-13-14-29-43(41)55(35-21-5-2-6-22-35)47(44)38-25-11-12-26-39(38)48(45)56/h1-31H.

What are the key properties of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene has a molecular weight of 713.84 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 139555597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).