30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide

C60H41N3O2S — CID 134572171

About 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide

30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide (PubChem CID 134572171) has the molecular formula C60H41N3O2S and a molecular weight of 868.07 g/mol. Its IUPAC name is 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide.

Molecular Properties

• Compound Name: 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide
• PubChem CID: 134572171
• Molecular Formula: C60H41N3O2S
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.29
• IUPAC Name: 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)S(=O)(=O)c1ccccc1-c1ccccc1-c1ccccc1-c1ccc(-c2cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n2)cc1-3
• InChI: InChI=1S/C60H41N3O2S/c1-60(2)53-24-12-10-22-48(53)51-34-52-50-33-41(56-36-55(39-15-4-3-5-16-39)62-59(63-56)40-28-26-38(27-29-40)42-17-14-32-61-37-42)30-31-47(50)45-20-7-6-18-43(45)44-19-8-9-21-46(44)49-23-11-13-25-57(49)66(64,65)58(52)35-54(51)60/h3-37H,1-2H3
• InChIKey: ZZHMCYATKVLZGA-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 72.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide?

The IUPAC name of 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide (CID 134572171) is 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide.

What is the SMILES notation for 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide?

The canonical SMILES for 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide is CC1(C)c2ccccc2-c2cc3c(cc21)S(=O)(=O)c1ccccc1-c1ccccc1-c1ccccc1-c1ccc(-c2cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n2)cc1-3.

What is the InChIKey of 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide?

The InChIKey is ZZHMCYATKVLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O2S/c1-60(2)53-24-12-10-22-48(53)51-34-52-50-33-41(56-36-55(39-15-4-3-5-16-39)62-59(63-56)40-28-26-38(27-29-40)42-17-14-32-61-37-42)30-31-47(50)45-20-7-6-18-43(45)44-19-8-9-21-46(44)49-23-11-13-25-57(49)66(64,65)58(52)35-54(51)60/h3-37H,1-2H3.

What are the key properties of 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide?

30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide has a molecular weight of 868.07 g/mol, XLogP of 14.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide is sourced from PubChem (CID 134572171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).