12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C69H43N5S — CID 162701782

About 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 162701782) has the molecular formula C69H43N5S and a molecular weight of 974.20 g/mol. Its IUPAC name is 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• PubChem CID: 162701782
• Molecular Formula: C69H43N5S
• Molecular Weight: 974.20 g/mol
• Exact Mass: 973.32
• IUPAC Name: 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccc8c9ccccc9n(-c9ccccc9-c9ccccc9)c8c7sc6c54)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C69H43N5S/c1-4-21-44(22-5-1)49-29-10-12-34-58(49)68-70-67(71-69(72-68)59-35-13-11-30-50(59)45-23-6-2-7-24-45)47-27-20-28-48(43-47)73-61-37-18-15-32-52(61)54-39-41-56-57-42-40-55-53-33-16-19-38-62(53)74(64(55)66(57)75-65(56)63(54)73)60-36-17-14-31-51(60)46-25-8-3-9-26-46/h1-43H
• InChIKey: GAEAJWXQGRCDHL-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.20
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The IUPAC name of 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 162701782) is 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is c1ccc(-c2ccccc2-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccc8c9ccccc9n(-c9ccccc9-c9ccccc9)c8c7sc6c54)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The InChIKey is GAEAJWXQGRCDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N5S/c1-4-21-44(22-5-1)49-29-10-12-34-58(49)68-70-67(71-69(72-68)59-35-13-11-30-50(59)45-23-6-2-7-24-45)47-27-20-28-48(43-47)73-61-37-18-15-32-52(61)54-39-41-56-57-42-40-55-53-33-16-19-38-62(53)74(64(55)66(57)75-65(56)63(54)73)60-36-17-14-31-51(60)46-25-8-3-9-26-46/h1-43H.

What are the key properties of 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 974.20 g/mol, XLogP of 18.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 162701782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).