6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine

C65H39F2N3O2S — CID 166048809

About 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine

6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine (PubChem CID 166048809) has the molecular formula C65H39F2N3O2S and a molecular weight of 964.11 g/mol. Its IUPAC name is 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine.

Molecular Properties

• Compound Name: 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine
• PubChem CID: 166048809
• Molecular Formula: C65H39F2N3O2S
• Molecular Weight: 964.11 g/mol
• Exact Mass: 963.27
• IUPAC Name: 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine
• SMILES: CC1(C)c2cc(N(c3ccc(F)cc3)c3ccc4oc5ccccc5c4c3)ccc2-c2c1c1c3ccccc3cc3c4sc5cc(N(c6ccc(F)cc6)c6ccc7oc8ccccc8c7c6)ccc5c4n2c31
• InChI: InChI=1S/C65H39F2N3O2S/c1-65(2)53-34-43(68(39-19-15-37(66)16-20-39)41-25-29-56-50(32-41)46-11-5-7-13-54(46)71-56)23-27-48(53)62-60(65)59-45-10-4-3-9-36(45)31-52-61(59)70(62)63-49-28-24-44(35-58(49)73-64(52)63)69(40-21-17-38(67)18-22-40)42-26-30-57-51(33-42)47-12-6-8-14-55(47)72-57/h3-35H,1-2H3
• InChIKey: KGDXOZFCURSTIW-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 37.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.11
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine?

The IUPAC name of 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine (CID 166048809) is 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine.

What is the SMILES notation for 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine?

The canonical SMILES for 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine is CC1(C)c2cc(N(c3ccc(F)cc3)c3ccc4oc5ccccc5c4c3)ccc2-c2c1c1c3ccccc3cc3c4sc5cc(N(c6ccc(F)cc6)c6ccc7oc8ccccc8c7c6)ccc5c4n2c31.

What is the InChIKey of 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine?

The InChIKey is KGDXOZFCURSTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39F2N3O2S/c1-65(2)53-34-43(68(39-19-15-37(66)16-20-39)41-25-29-56-50(32-41)46-11-5-7-13-54(46)71-56)23-27-48(53)62-60(65)59-45-10-4-3-9-36(45)31-52-61(59)70(62)63-49-28-24-44(35-58(49)73-64(52)63)69(40-21-17-38(67)18-22-40)42-26-30-57-51(33-42)47-12-6-8-14-55(47)72-57/h3-35H,1-2H3.

What are the key properties of 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine?

6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine has a molecular weight of 964.11 g/mol, XLogP of 19.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,24-N-di(dibenzofuran-2-yl)-6-N,24-N-bis(4-fluorophenyl)-9,9-dimethyl-21-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.012,17.020,28.022,27]nonacosa-2(10),3(8),4,6,11(29),12,14,16,18,20(28),22(27),23,25-tridecaene-6,24-diamine is sourced from PubChem (CID 166048809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).