4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

C114H106F3N3O7S — CID 159352216

About 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (PubChem CID 159352216) has the molecular formula C114H106F3N3O7S and a molecular weight of 1719.18 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• PubChem CID: 159352216
• Molecular Formula: C114H106F3N3O7S
• Molecular Weight: 1719.18 g/mol
• Exact Mass: 1717.77
• IUPAC Name: 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)ccc6cc5c3cc24)cc1.CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2cc3c(cc2c1)oc1cc2oc4cc5cc(OS(=O)(=O)C(F)(F)F)ccc5cc4c2cc13
• InChI: InChI=1S/C66H64N2O2.C28H15F3O5S.C20H27N/c1-63(2,3)45-15-25-49(26-16-45)67(50-27-17-46(18-28-50)64(4,5)6)53-23-13-41-35-55-57-39-58-56-36-42-14-24-54(34-44(42)38-60(56)70-62(58)40-61(57)69-59(55)37-43(41)33-53)68(51-29-19-47(20-30-51)65(7,8)9)52-31-21-48(22-32-52)66(10,11)12;1-14-2-3-15-8-20-22-12-23-21-9-16-4-5-19(36-37(32,33)28(29,30)31)7-18(16)11-25(21)35-27(23)13-26(22)34-24(20)10-17(15)6-14;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h13-40H,1-12H3;2-13H,1H3;7-14,21H,1-6H3
• InChIKey: LHLUKFCKBJGDQK-UHFFFAOYSA-N
• XLogP: 34.28
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1719.18
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The IUPAC name of 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (CID 159352216) is 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

What is the SMILES notation for 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The canonical SMILES for 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)ccc6cc5c3cc24)cc1.CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2cc3c(cc2c1)oc1cc2oc4cc5cc(OS(=O)(=O)C(F)(F)F)ccc5cc4c2cc13.

What is the InChIKey of 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

The InChIKey is LHLUKFCKBJGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2O2.C28H15F3O5S.C20H27N/c1-63(2,3)45-15-25-49(26-16-45)67(50-27-17-46(18-28-50)64(4,5)6)53-23-13-41-35-55-57-39-58-56-36-42-14-24-54(34-44(42)38-60(56)70-62(58)40-61(57)69-59(55)37-43(41)33-53)68(51-29-19-47(20-30-51)65(7,8)9)52-31-21-48(22-32-52)66(10,11)12;1-14-2-3-15-8-20-22-12-23-21-9-16-4-5-19(36-37(32,33)28(29,30)31)7-18(16)11-25(21)35-27(23)13-26(22)34-24(20)10-17(15)6-14;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h13-40H,1-12H3;2-13H,1H3;7-14,21H,1-6H3.

What are the key properties of 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?

4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine has a molecular weight of 1719.18 g/mol, XLogP of 34.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is sourced from PubChem (CID 159352216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).