9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
C50H32F2N4S2 — CID 118135766
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESFc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H
InChIKeyOTUXLIKIHUTKEV-UHFFFAOYSA-N
MW790.96 g/mol
LogP15.22
Rot. Bonds8
About 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135766) has the molecular formula C50H32F2N4S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
Molecular Properties
| Compound Name | 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine |
|---|---|
| PubChem CID | 118135766 |
| Molecular Formula | C50H32F2N4S2 |
| Molecular Weight | 790.96 g/mol |
| Exact Mass | 790.20 |
| IUPAC Name | 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine |
| SMILES | Fc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1 |
| InChI | InChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H |
| InChIKey | OTUXLIKIHUTKEV-UHFFFAOYSA-N |
| XLogP | 15.22 |
| TPSA | 16.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 58 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 790.96 |
| LogP ≤ 5 | 15.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135766) is 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is Fc1ccc(-n2c3cc4c5sc(N(c6ccccc6)c6ccccc6)cc5n(-c5ccc(F)cc5)c4cc3c3sc(N(c4ccccc4)c4ccccc4)cc32)cc1.
What is the InChIKey of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is OTUXLIKIHUTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4S2/c51-33-21-25-39(26-22-33)55-43-30-42-44(29-41(43)49-45(55)31-47(57-49)53(35-13-5-1-6-14-35)36-15-7-2-8-16-36)56(40-27-23-34(52)24-28-40)46-32-48(58-50(42)46)54(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H.
What are the key properties of 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 790.96 g/mol, XLogP of 15.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118135766 — identifiers, structure, computed properties (public domain)
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