4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile

C66H40N4O2S — CID 171845043

About 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile

4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile (PubChem CID 171845043) has the molecular formula C66H40N4O2S and a molecular weight of 953.14 g/mol. Its IUPAC name is 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile
• PubChem CID: 171845043
• Molecular Formula: C66H40N4O2S
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.29
• IUPAC Name: 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile
• SMILES: Cc1cc(S(=O)(=O)c2ccc(C#N)cc2)ccc1-n1c2c(c3ccccc3c3c2c2cc4ccccc4cc2n3-c2ccccc2)c2c3ccccc3c3c(c4cc5ccccc5cc4n3-c3ccccc3)c21
• InChI: InChI=1S/C66H40N4O2S/c1-40-34-49(73(71,72)48-30-28-41(39-67)29-31-48)32-33-56(40)70-65-59(50-24-12-14-26-52(50)63-61(65)54-35-42-16-8-10-18-44(42)37-57(54)68(63)46-20-4-2-5-21-46)60-51-25-13-15-27-53(51)64-62(66(60)70)55-36-43-17-9-11-19-45(43)38-58(55)69(64)47-22-6-3-7-23-47/h2-38H,1H3
• InChIKey: LNXMYFXHSHLGEV-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 72.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile (CID 171845043) is 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile is Cc1cc(S(=O)(=O)c2ccc(C#N)cc2)ccc1-n1c2c(c3ccccc3c3c2c2cc4ccccc4cc2n3-c2ccccc2)c2c3ccccc3c3c(c4cc5ccccc5cc4n3-c3ccccc3)c21.

What is the InChIKey of 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile?

The InChIKey is LNXMYFXHSHLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4O2S/c1-40-34-49(73(71,72)48-30-28-41(39-67)29-31-48)32-33-56(40)70-65-59(50-24-12-14-26-52(50)63-61(65)54-35-42-16-8-10-18-44(42)37-57(54)68(63)46-20-4-2-5-21-46)60-51-25-13-15-27-53(51)64-62(66(60)70)55-36-43-17-9-11-19-45(43)38-58(55)69(64)47-22-6-3-7-23-47/h2-38H,1H3.

What are the key properties of 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile?

4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile has a molecular weight of 953.14 g/mol, XLogP of 16.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10,36-diphenyl-10,23,36-triazaundecacyclo[22.19.0.02,22.03,8.09,21.011,20.013,18.025,37.026,35.028,33.038,43]tritetraconta-1(24),2(22),3,5,7,9(21),11,13,15,17,19,25(37),26,28,30,32,34,38,40,42-icosaen-23-yl)-3-methylphenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171845043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).