13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

C64H41F2N3O2S — CID 166048773

About 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (PubChem CID 166048773) has the molecular formula C64H41F2N3O2S and a molecular weight of 954.11 g/mol. Its IUPAC name is 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.

Molecular Properties

• Compound Name: 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
• PubChem CID: 166048773
• Molecular Formula: C64H41F2N3O2S
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.29
• IUPAC Name: 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
• SMILES: CC(C)(C)c1cc2c3cc4ccc(N(c5ccc(F)cc5)c5ccc6oc7ccccc7c6c5)cc4cc3n3c4sc5cc(N(c6ccc(F)cc6)c6ccc7oc8ccccc8c7c6)ccc5c4c(c1)c23
• InChI: InChI=1S/C64H41F2N3O2S/c1-64(2,3)38-31-53-50-29-36-12-17-43(67(41-18-13-39(65)14-19-41)44-23-26-58-51(33-44)47-8-4-6-10-56(47)70-58)28-37(36)30-55(50)69-62(53)54(32-38)61-49-25-22-46(35-60(49)72-63(61)69)68(42-20-15-40(66)16-21-42)45-24-27-59-52(34-45)48-9-5-7-11-57(48)71-59/h4-35H,1-3H3
• InChIKey: IFDRMLGQHVLCQN-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 37.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?

The IUPAC name of 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (CID 166048773) is 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.

What is the SMILES notation for 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?

The canonical SMILES for 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is CC(C)(C)c1cc2c3cc4ccc(N(c5ccc(F)cc5)c5ccc6oc7ccccc7c6c5)cc4cc3n3c4sc5cc(N(c6ccc(F)cc6)c6ccc7oc8ccccc8c7c6)ccc5c4c(c1)c23.

What is the InChIKey of 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?

The InChIKey is IFDRMLGQHVLCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41F2N3O2S/c1-64(2,3)38-31-53-50-29-36-12-17-43(67(41-18-13-39(65)14-19-41)44-23-26-58-51(33-44)47-8-4-6-10-56(47)70-58)28-37(36)30-55(50)69-62(53)54(32-38)61-49-25-22-46(35-60(49)72-63(61)69)68(42-20-15-40(66)16-21-42)45-24-27-59-52(34-45)48-9-5-7-11-57(48)71-59/h4-35H,1-3H3.

What are the key properties of 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?

13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine has a molecular weight of 954.11 g/mol, XLogP of 19.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-6-N,21-N-di(dibenzofuran-2-yl)-6-N,21-N-bis(4-fluorophenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is sourced from PubChem (CID 166048773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).