28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

C57H34F2N4S2 — CID 137421723

About 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 137421723) has the molecular formula C57H34F2N4S2 and a molecular weight of 877.06 g/mol. Its IUPAC name is 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 137421723
• Molecular Formula: C57H34F2N4S2
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.22
• IUPAC Name: 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: CC1(C)c2ccccc2N(c2cc(F)cc(F)c2)c2cc(-c3nc(-n4c5ccc6ccccc6c5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)ccc21
• InChI: InChI=1S/C57H34F2N4S2/c1-57(2)41-19-9-10-20-43(41)62(35-29-33(58)28-34(59)30-35)45-27-32(23-25-42(45)57)55-60-51-40-18-8-12-22-47(40)65-54(51)56(61-55)63-44-26-24-31-13-3-4-14-36(31)48(44)49-37-15-5-6-16-38(37)53-50(52(49)63)39-17-7-11-21-46(39)64-53/h3-30H,1-2H3
• InChIKey: ZPNYQNXMIWJSLX-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 33.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (CID 137421723) is 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is CC1(C)c2ccccc2N(c2cc(F)cc(F)c2)c2cc(-c3nc(-n4c5ccc6ccccc6c5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)ccc21.

What is the InChIKey of 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is ZPNYQNXMIWJSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34F2N4S2/c1-57(2)41-19-9-10-20-43(41)62(35-29-33(58)28-34(59)30-35)45-27-32(23-25-42(45)57)55-60-51-40-18-8-12-22-47(40)65-54(51)56(61-55)63-44-26-24-31-13-3-4-14-36(31)48(44)49-37-15-5-6-16-38(37)53-50(52(49)63)39-17-7-11-21-46(39)64-53/h3-30H,1-2H3.

What are the key properties of 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 877.06 g/mol, XLogP of 16.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[2-[10-(3,5-difluorophenyl)-9,9-dimethylacridin-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 137421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).