8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

C58H45F3N2O2 — CID 159306195

About 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine

8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (PubChem CID 159306195) has the molecular formula C58H45F3N2O2 and a molecular weight of 859.00 g/mol. Its IUPAC name is 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
• PubChem CID: 159306195
• Molecular Formula: C58H45F3N2O2
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.34
• IUPAC Name: 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
• SMILES: Cc1ccc(N(c2cc(C)c(C)c(C)c2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(F)(F)F)cc7)c7cc(C)c(C)c(C)c7)ccc6cc5c3c24)cc1
• InChI: InChI=1S/C58H45F3N2O2/c1-32-8-14-44(15-9-32)62(48-22-33(2)37(6)34(3)23-48)46-16-10-39-28-50-54(30-41(39)26-46)64-52-20-21-53-57(56(50)52)51-29-40-11-17-47(27-42(40)31-55(51)65-53)63(49-24-35(4)38(7)36(5)25-49)45-18-12-43(13-19-45)58(59,60)61/h8-31H,1-7H3
• InChIKey: QMWCLFNNGLTKPX-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The IUPAC name of 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine (CID 159306195) is 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The canonical SMILES for 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is Cc1ccc(N(c2cc(C)c(C)c(C)c2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(F)(F)F)cc7)c7cc(C)c(C)c(C)c7)ccc6cc5c3c24)cc1.

What is the InChIKey of 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

The InChIKey is QMWCLFNNGLTKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45F3N2O2/c1-32-8-14-44(15-9-32)62(48-22-33(2)37(6)34(3)23-48)46-16-10-39-28-50-54(30-41(39)26-46)64-52-20-21-53-57(56(50)52)51-29-40-11-17-47(27-42(40)31-55(51)65-53)63(49-24-35(4)38(7)36(5)25-49)45-18-12-43(13-19-45)58(59,60)61/h8-31H,1-7H3.

What are the key properties of 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine?

8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine has a molecular weight of 859.00 g/mol, XLogP of 17.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(4-methylphenyl)-23-N-[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine is sourced from PubChem (CID 159306195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).