8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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

C58H42F6N2O2 — CID 148893233

IUPAC8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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
SMILESCC(C)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C58H42F6N2O2/c1-33(2)35-5-15-43(16-6-35)65(45-21-11-41(12-22-45)57(59,60)61)47-19-9-37-29-49-53(31-39(37)27-47)67-51-25-26-52-56(55(49)51)50-30-38-10-20-48(28-40(38)32-54(50)68-52)66(44-17-7-36(8-18-44)34(3)4)46-23-13-42(14-24-46)58(62,63)64/h5-34H,1-4H3
InChIKeyPFISHXZPBYARMM-UHFFFAOYSA-N
MW912.97 g/mol
LogP19.02
Rot. Bonds8

About 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 148893233) has the molecular formula C58H42F6N2O2 and a molecular weight of 912.97 g/mol. Its IUPAC name is 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 Name8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 CID148893233
Molecular FormulaC58H42F6N2O2
Molecular Weight912.97 g/mol
Exact Mass912.32
IUPAC Name8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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
SMILESCC(C)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C58H42F6N2O2/c1-33(2)35-5-15-43(16-6-35)65(45-21-11-41(12-22-45)57(59,60)61)47-19-9-37-29-49-53(31-39(37)27-47)67-51-25-26-52-56(55(49)51)50-30-38-10-20-48(28-40(38)32-54(50)68-52)66(44-17-7-36(8-18-44)34(3)4)46-23-13-42(14-24-46)58(62,63)64/h5-34H,1-4H3
InChIKeyPFISHXZPBYARMM-UHFFFAOYSA-N
XLogP19.02
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.97
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 148893233) is 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 CC(C)c1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(F)(F)F)cc7)ccc6cc5c3c24)cc1.
What is the InChIKey of 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 PFISHXZPBYARMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42F6N2O2/c1-33(2)35-5-15-43(16-6-35)65(45-21-11-41(12-22-45)57(59,60)61)47-19-9-37-29-49-53(31-39(37)27-47)67-51-25-26-52-56(55(49)51)50-30-38-10-20-48(28-40(38)32-54(50)68-52)66(44-17-7-36(8-18-44)34(3)4)46-23-13-42(14-24-46)58(62,63)64/h5-34H,1-4H3.
What are the key properties of 8-N,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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,23-N-bis(4-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 912.97 g/mol, XLogP of 19.02, 8 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-propan-2-ylphenyl)-8-N,23-N-bis[4-(trifluoromethyl)phenyl]-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 148893233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).