4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile

C67H40N10O2S — CID 171844618

About 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile

4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile (PubChem CID 171844618) has the molecular formula C67H40N10O2S and a molecular weight of 1049.19 g/mol. Its IUPAC name is 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile
• PubChem CID: 171844618
• Molecular Formula: C67H40N10O2S
• Molecular Weight: 1049.19 g/mol
• Exact Mass: 1048.31
• IUPAC Name: 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5cc4c4cc5c(cc43)c3ccccc3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C67H40N10O2S/c68-41-42-29-33-48(34-30-42)80(78,79)49-35-31-47(32-36-49)75-58-37-52-50-25-13-15-27-56(50)76(66-71-62(43-17-5-1-6-18-43)69-63(72-66)44-19-7-2-8-20-44)60(52)39-54(58)55-40-61-53(38-59(55)75)51-26-14-16-28-57(51)77(61)67-73-64(45-21-9-3-10-22-45)70-65(74-67)46-23-11-4-12-24-46/h1-40H
• InChIKey: SDQMIXULUFTFCM-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 150.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.19
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile (CID 171844618) is 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5cc4c4cc5c(cc43)c3ccccc3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile?

The InChIKey is SDQMIXULUFTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H40N10O2S/c68-41-42-29-33-48(34-30-42)80(78,79)49-35-31-47(32-36-49)75-58-37-52-50-25-13-15-27-56(50)76(66-71-62(43-17-5-1-6-18-43)69-63(72-66)44-19-7-2-8-20-44)60(52)39-54(58)55-40-61-53(38-59(55)75)51-26-14-16-28-57(51)77(61)67-73-64(45-21-9-3-10-22-45)70-65(74-67)46-23-11-4-12-24-46/h1-40H.

What are the key properties of 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile?

4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 1049.19 g/mol, XLogP of 14.72, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5,25-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,15,25-triazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171844618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).