14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C40H30N4OS — CID 140953445

About 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 140953445) has the molecular formula C40H30N4OS and a molecular weight of 614.77 g/mol. Its IUPAC name is 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 140953445
• Molecular Formula: C40H30N4OS
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.21
• IUPAC Name: 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: Cn1c(-c2cccc(Oc3cccc(N4c5ncccc5C(C)(C)c5ccc6sc7ccccc7c6c54)c3)c2)nc2ccccc21
• InChI: InChI=1S/C40H30N4OS/c1-40(2)30-20-21-35-36(29-15-4-7-19-34(29)46-35)37(30)44(39-31(40)16-10-22-41-39)26-12-9-14-28(24-26)45-27-13-8-11-25(23-27)38-42-32-17-5-6-18-33(32)43(38)3/h4-24H,1-3H3
• InChIKey: JHXNJVOKMMMBIK-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 140953445) is 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Cn1c(-c2cccc(Oc3cccc(N4c5ncccc5C(C)(C)c5ccc6sc7ccccc7c6c54)c3)c2)nc2ccccc21.

What is the InChIKey of 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is JHXNJVOKMMMBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4OS/c1-40(2)30-20-21-35-36(29-15-4-7-19-34(29)46-35)37(30)44(39-31(40)16-10-22-41-39)26-12-9-14-28(24-26)45-27-13-8-11-25(23-27)38-42-32-17-5-6-18-33(32)43(38)3/h4-24H,1-3H3.

What are the key properties of 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 614.77 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 140953445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).