9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

C54H28F12N2O2 — CID 155361001

About 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (PubChem CID 155361001) has the molecular formula C54H28F12N2O2 and a molecular weight of 964.81 g/mol. Its IUPAC name is 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• PubChem CID: 155361001
• Molecular Formula: C54H28F12N2O2
• Molecular Weight: 964.81 g/mol
• Exact Mass: 964.20
• IUPAC Name: 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• SMILES: FC(F)(F)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C(F)(F)F)cc9)c9ccc(C(F)(F)F)cc9)cc8ccc7c6cc5oc34)c2)cc1
• InChI: InChI=1S/C54H28F12N2O2/c55-51(56,57)31-3-11-35(12-4-31)67(36-13-5-32(6-14-36)52(58,59)60)39-19-23-41-29(25-39)1-21-43-45-27-48-46(28-47(45)69-49(41)43)44-22-2-30-26-40(20-24-42(30)50(44)70-48)68(37-15-7-33(8-16-37)53(61,62)63)38-17-9-34(10-18-38)54(64,65)66/h1-28H
• InChIKey: RUBSKIKELIYQBV-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.81
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The IUPAC name of 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (CID 155361001) is 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is FC(F)(F)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C(F)(F)F)cc9)c9ccc(C(F)(F)F)cc9)cc8ccc7c6cc5oc34)c2)cc1.

What is the InChIKey of 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The InChIKey is RUBSKIKELIYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F12N2O2/c55-51(56,57)31-3-11-35(12-4-31)67(36-13-5-32(6-14-36)52(58,59)60)39-19-23-41-29(25-39)1-21-43-45-27-48-46(28-47(45)69-49(41)43)44-22-2-30-26-40(20-24-42(30)50(44)70-48)68(37-15-7-33(8-16-37)53(61,62)63)38-17-9-34(10-18-38)54(64,65)66/h1-28H.

What are the key properties of 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine has a molecular weight of 964.81 g/mol, XLogP of 18.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,23-N,23-N-tetrakis[4-(trifluoromethyl)phenyl]-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is sourced from PubChem (CID 155361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).