13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane

C68H49N7 — CID 144645825

About 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane

13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane (PubChem CID 144645825) has the molecular formula C68H49N7 and a molecular weight of 964.19 g/mol. Its IUPAC name is 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane.

Molecular Properties

• Compound Name: 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane
• PubChem CID: 144645825
• Molecular Formula: C68H49N7
• Molecular Weight: 964.19 g/mol
• Exact Mass: 963.40
• IUPAC Name: 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane
• SMILES: CC.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-n5c6ccccc6c6c7c8c(nc(-c9ccccc9)n8-c8ccccc8)n(-c8ccccc8)c7ccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C66H43N7.C2H6/c1-6-21-44(22-7-1)47-27-18-29-49(41-47)62-67-63(50-30-19-28-48(42-50)45-23-8-2-9-24-45)69-64(68-62)51-31-20-36-54(43-51)71-56-38-17-16-37-55(56)59-57(71)39-40-58-60(59)61-66(72(58)52-32-12-4-13-33-52)70-65(46-25-10-3-11-26-46)73(61)53-34-14-5-15-35-53;1-2/h1-43H;1-2H3
• InChIKey: KYHCKZFNZVCGKW-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.19
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane?

The IUPAC name of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane (CID 144645825) is 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane.

What is the SMILES notation for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane?

The canonical SMILES for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane is CC.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-n5c6ccccc6c6c7c8c(nc(-c9ccccc9)n8-c8ccccc8)n(-c8ccccc8)c7ccc65)c4)n3)c2)cc1.

What is the InChIKey of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane?

The InChIKey is KYHCKZFNZVCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43N7.C2H6/c1-6-21-44(22-7-1)47-27-18-29-49(41-47)62-67-63(50-30-19-28-48(42-50)45-23-8-2-9-24-45)69-64(68-62)51-31-20-36-54(43-51)71-56-38-17-16-37-55(56)59-57(71)39-40-58-60(59)61-66(72(58)52-32-12-4-13-33-52)70-65(46-25-10-3-11-26-46)73(61)53-34-14-5-15-35-53;1-2/h1-43H;1-2H3.

What are the key properties of 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane?

13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane has a molecular weight of 964.19 g/mol, XLogP of 17.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,5,8-triphenyl-4,6,8,13-tetrazapentacyclo[10.7.0.02,9.03,7.014,19]nonadeca-1(12),2(9),3(7),5,10,14,16,18-octaene;ethane is sourced from PubChem (CID 144645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).