5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine

C65H59F6N3 — CID 166048911

About 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine

5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine (PubChem CID 166048911) has the molecular formula C65H59F6N3 and a molecular weight of 996.20 g/mol. Its IUPAC name is 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine.

Molecular Properties

• Compound Name: 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine
• PubChem CID: 166048911
• Molecular Formula: C65H59F6N3
• Molecular Weight: 996.20 g/mol
• Exact Mass: 995.46
• IUPAC Name: 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine
• SMILES: CC(C)(C)c1cccc(N(c2cccc(C(F)(F)F)c2)c2ccc3c(ccc4c5ccc(N(c6cccc(C(C)(C)C)c6)c6cccc(C(F)(F)F)c6)c6c7c(n(c65)c34)-c3cc(C(C)(C)C)ccc3C7(C)C)c2)c1
• InChI: InChI=1S/C65H59F6N3/c1-60(2,3)39-16-12-20-44(33-39)72(45-21-14-18-42(35-45)64(66,67)68)48-26-28-49-38(32-48)24-27-50-51-29-31-54(73(46-22-13-17-40(34-46)61(4,5)6)47-23-15-19-43(36-47)65(69,70)71)55-56-59(74(57(49)50)58(51)55)52-37-41(62(7,8)9)25-30-53(52)63(56,10)11/h12-37H,1-11H3
• InChIKey: XAEYKVHARROEMB-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.20
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine?

The IUPAC name of 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine (CID 166048911) is 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine.

What is the SMILES notation for 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine?

The canonical SMILES for 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine is CC(C)(C)c1cccc(N(c2cccc(C(F)(F)F)c2)c2ccc3c(ccc4c5ccc(N(c6cccc(C(C)(C)C)c6)c6cccc(C(F)(F)F)c6)c6c7c(n(c65)c34)-c3cc(C(C)(C)C)ccc3C7(C)C)c2)c1.

What is the InChIKey of 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine?

The InChIKey is XAEYKVHARROEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59F6N3/c1-60(2,3)39-16-12-20-44(33-39)72(45-21-14-18-42(35-45)64(66,67)68)48-26-28-49-38(32-48)24-27-50-51-29-31-54(73(46-22-13-17-40(34-46)61(4,5)6)47-23-15-19-43(36-47)65(69,70)71)55-56-59(74(57(49)50)58(51)55)52-37-41(62(7,8)9)25-30-53(52)63(56,10)11/h12-37H,1-11H3.

What are the key properties of 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine?

5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine has a molecular weight of 996.20 g/mol, XLogP of 20.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-12-N,21-N-bis(3-tert-butylphenyl)-9,9-dimethyl-12-N,21-N-bis[3-(trifluoromethyl)phenyl]-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,21-diamine is sourced from PubChem (CID 166048911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).