8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C58H42F6N2O2 — CID 155361389

About 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 155361389) has the molecular formula C58H42F6N2O2 and a molecular weight of 912.97 g/mol. Its IUPAC name is 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• PubChem CID: 155361389
• Molecular Formula: C58H42F6N2O2
• Molecular Weight: 912.97 g/mol
• Exact Mass: 912.32
• IUPAC Name: 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• SMILES: Cc1cc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3oc4cc5cc(N(c6ccc(C(F)(F)F)cc6)c6cc(C)c(C)c(C)c6)ccc5cc4c32)cc(C)c1C
• InChI: InChI=1S/C58H42F6N2O2/c1-31-21-47(22-32(2)35(31)5)65(43-15-9-41(10-16-43)57(59,60)61)45-13-7-37-27-50-49-19-20-52-55(56(49)68-53(50)29-39(37)25-45)51-28-38-8-14-46(26-40(38)30-54(51)67-52)66(48-23-33(3)36(6)34(4)24-48)44-17-11-42(12-18-44)58(62,63)64/h7-30H,1-6H3
• InChIKey: KCTUSRRVIUQALR-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.97
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 155361389) is 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is Cc1cc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3oc4cc5cc(N(c6ccc(C(F)(F)F)cc6)c6cc(C)c(C)c(C)c6)ccc5cc4c32)cc(C)c1C.

What is the InChIKey of 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The InChIKey is KCTUSRRVIUQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42F6N2O2/c1-31-21-47(22-32(2)35(31)5)65(43-15-9-41(10-16-43)57(59,60)61)45-13-7-37-27-50-49-19-20-52-55(56(49)68-53(50)29-39(37)25-45)51-28-38-8-14-46(26-40(38)30-54(51)67-52)66(48-23-33(3)36(6)34(4)24-48)44-17-11-42(12-18-44)58(62,63)64/h7-30H,1-6H3.

What are the key properties of 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 912.97 g/mol, XLogP of 18.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 155361389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).