9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C56H34N4S2 — CID 118551421

About 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 118551421) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
• PubChem CID: 118551421
• Molecular Formula: C56H34N4S2
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.22
• IUPAC Name: 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc(-c6ccccn6)ccc5c5c6sc7ccccc7c6c6ccccc6c54)nc4sc5c6ccccc6ccc5c34)cc21
• InChI: InChI=1S/C56H34N4S2/c1-56(2)42-19-9-7-15-35(42)36-25-24-33(29-43(36)56)50-48-41-27-22-31-13-3-4-14-34(31)52(41)62-54(48)59-55(58-50)60-45-30-32(44-20-11-12-28-57-44)23-26-39(45)49-51(60)38-17-6-5-16-37(38)47-40-18-8-10-21-46(40)61-53(47)49/h3-30H,1-2H3
• InChIKey: FKQLTGJYVVEJCH-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 118551421) is 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc(-c6ccccn6)ccc5c5c6sc7ccccc7c6c6ccccc6c54)nc4sc5c6ccccc6ccc5c34)cc21.

What is the InChIKey of 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

The InChIKey is FKQLTGJYVVEJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-56(2)42-19-9-7-15-35(42)36-25-24-33(29-43(36)56)50-48-41-27-22-31-13-3-4-14-34(31)52(41)62-54(48)59-55(58-50)60-45-30-32(44-20-11-12-28-57-44)23-26-39(45)49-51(60)38-17-6-5-16-37(38)47-40-18-8-10-21-46(40)61-53(47)49/h3-30H,1-2H3.

What are the key properties of 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 827.05 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-6-pyridin-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118551421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).