10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine

C56H44F6N8O8 — CID 102111979

IUPAC10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine
SMILESCOc1cc(Nc2cc3c4cc(Nc5cc(OC)cc(OC)c5)c5nc(C(F)(F)F)nc6c(Nc7cc(OC)cc(OC)c7)cc(c7cc(Nc8cc(OC)cc(OC)c8)c8nc(C(F)(F)F)nc2c8c37)c4c56)cc(OC)c1
InChIInChI=1S/C56H44F6N8O8/c1-71-29-9-25(10-30(17-29)72-2)63-41-21-37-38-22-43(65-27-13-33(75-5)19-34(14-27)76-6)51-48-46(38)40(24-44(52(48)70-54(69-51)56(60,61)62)66-28-15-35(77-7)20-36(16-28)78-8)39-23-42(64-26-11-31(73-3)18-32(12-26)74-4)50-47(45(37)39)49(41)67-53(68-50)55(57,58)59/h9-24,63-66H,1-8H3
InChIKeyGUADTPIPDRUVJO-UHFFFAOYSA-N
MW1071.00 g/mol
LogP14.14
Rot. Bonds16

About 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine

10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine (PubChem CID 102111979) has the molecular formula C56H44F6N8O8 and a molecular weight of 1071.00 g/mol. Its IUPAC name is 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine.

Molecular Properties

Compound Name10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine
PubChem CID102111979
Molecular FormulaC56H44F6N8O8
Molecular Weight1071.00 g/mol
Exact Mass1070.32
IUPAC Name10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine
SMILESCOc1cc(Nc2cc3c4cc(Nc5cc(OC)cc(OC)c5)c5nc(C(F)(F)F)nc6c(Nc7cc(OC)cc(OC)c7)cc(c7cc(Nc8cc(OC)cc(OC)c8)c8nc(C(F)(F)F)nc2c8c37)c4c56)cc(OC)c1
InChIInChI=1S/C56H44F6N8O8/c1-71-29-9-25(10-30(17-29)72-2)63-41-21-37-38-22-43(65-27-13-33(75-5)19-34(14-27)76-6)51-48-46(38)40(24-44(52(48)70-54(69-51)56(60,61)62)66-28-15-35(77-7)20-36(16-28)78-8)39-23-42(64-26-11-31(73-3)18-32(12-26)74-4)50-47(45(37)39)49(41)67-53(68-50)55(57,58)59/h9-24,63-66H,1-8H3
InChIKeyGUADTPIPDRUVJO-UHFFFAOYSA-N
XLogP14.14
TPSA173.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.00
LogP ≤ 514.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine with MolForge

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Related Compounds

1-[4-(3,5-Dimethoxyanilino)quinazolin-8-yl]-3-(3,4-dimethylphenyl)urea
CID 134156630
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
CID 134157626
1-[4-(3,5-Dimethoxyanilino)quinazolin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 134146307
2,9-Diphenyl-3,8-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-1,10-phenanthroline;2,4-diphenyl-6-[10-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)anthracen-9-yl]-1,3,5-triazine;5-methyl-11,17-bis(trifluoromethyl)-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 158404943
CID 70422933
CID 70422933
Methane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
CID 157998775
Actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
CID 158326296
Methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine
CID 159017765
Actinium;azane;bis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);hydrate
CID 160710800

Frequently Asked Questions

What is the IUPAC name of 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine?
The IUPAC name of 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine (CID 102111979) is 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine.
What is the SMILES notation for 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine?
The canonical SMILES for 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine is COc1cc(Nc2cc3c4cc(Nc5cc(OC)cc(OC)c5)c5nc(C(F)(F)F)nc6c(Nc7cc(OC)cc(OC)c7)cc(c7cc(Nc8cc(OC)cc(OC)c8)c8nc(C(F)(F)F)nc2c8c37)c4c56)cc(OC)c1.
What is the InChIKey of 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine?
The InChIKey is GUADTPIPDRUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44F6N8O8/c1-71-29-9-25(10-30(17-29)72-2)63-41-21-37-38-22-43(65-27-13-33(75-5)19-34(14-27)76-6)51-48-46(38)40(24-44(52(48)70-54(69-51)56(60,61)62)66-28-15-35(77-7)20-36(16-28)78-8)39-23-42(64-26-11-31(73-3)18-32(12-26)74-4)50-47(45(37)39)49(41)67-53(68-50)55(57,58)59/h9-24,63-66H,1-8H3.
What are the key properties of 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine?
10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine has a molecular weight of 1071.00 g/mol, XLogP of 14.14, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N,15-N,21-N,25-N-tetrakis(3,5-dimethoxyphenyl)-7,18-bis(trifluoromethyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene-10,15,21,25-tetramine is sourced from PubChem (CID 102111979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).