19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione

C62H44F12N2O4 — CID 134525271

IUPAC19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
SMILESCCC(CC)N1C(=O)c2c(-c3ccc(C(F)(F)F)cc3)cc3c4cc(-c5ccc(C(F)(F)F)cc5)c5c6c(c(-c7ccc(C(F)(F)F)cc7)cc(c7cc(-c8ccc(C(F)(F)F)cc8)c(c2c37)C1=O)c64)C(O)N(C(CC)CC)C5=O
InChIInChI=1S/C62H44F12N2O4/c1-5-37(6-2)75-55(77)49-39(29-9-17-33(18-10-29)59(63,64)65)25-43-45-27-41(31-13-21-35(22-14-31)61(69,70)71)51-54-48(45)46(44-26-40(50(56(75)78)53(49)47(43)44)30-11-19-34(20-12-30)60(66,67)68)28-42(32-15-23-36(24-16-32)62(72,73)74)52(54)58(80)76(57(51)79)38(7-3)8-4/h9-28,37-38,55,77H,5-8H2,1-4H3
InChIKeyPTATWCPDRXOYGW-UHFFFAOYSA-N
MW1109.02 g/mol
LogP17.90
Rot. Bonds10

About 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione

19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione (PubChem CID 134525271) has the molecular formula C62H44F12N2O4 and a molecular weight of 1109.02 g/mol. Its IUPAC name is 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione.

Molecular Properties

Compound Name19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
PubChem CID134525271
Molecular FormulaC62H44F12N2O4
Molecular Weight1109.02 g/mol
Exact Mass1108.31
IUPAC Name19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
SMILESCCC(CC)N1C(=O)c2c(-c3ccc(C(F)(F)F)cc3)cc3c4cc(-c5ccc(C(F)(F)F)cc5)c5c6c(c(-c7ccc(C(F)(F)F)cc7)cc(c7cc(-c8ccc(C(F)(F)F)cc8)c(c2c37)C1=O)c64)C(O)N(C(CC)CC)C5=O
InChIInChI=1S/C62H44F12N2O4/c1-5-37(6-2)75-55(77)49-39(29-9-17-33(18-10-29)59(63,64)65)25-43-45-27-41(31-13-21-35(22-14-31)61(69,70)71)51-54-48(45)46(44-26-40(50(56(75)78)53(49)47(43)44)30-11-19-34(20-12-30)60(66,67)68)28-42(32-15-23-36(24-16-32)62(72,73)74)52(54)58(80)76(57(51)79)38(7-3)8-4/h9-28,37-38,55,77H,5-8H2,1-4H3
InChIKeyPTATWCPDRXOYGW-UHFFFAOYSA-N
XLogP17.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.02
LogP ≤ 517.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The IUPAC name of 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione (CID 134525271) is 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione.
What is the SMILES notation for 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The canonical SMILES for 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione is CCC(CC)N1C(=O)c2c(-c3ccc(C(F)(F)F)cc3)cc3c4cc(-c5ccc(C(F)(F)F)cc5)c5c6c(c(-c7ccc(C(F)(F)F)cc7)cc(c7cc(-c8ccc(C(F)(F)F)cc8)c(c2c37)C1=O)c64)C(O)N(C(CC)CC)C5=O.
What is the InChIKey of 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The InChIKey is PTATWCPDRXOYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F12N2O4/c1-5-37(6-2)75-55(77)49-39(29-9-17-33(18-10-29)59(63,64)65)25-43-45-27-41(31-13-21-35(22-14-31)61(69,70)71)51-54-48(45)46(44-26-40(50(56(75)78)53(49)47(43)44)30-11-19-34(20-12-30)60(66,67)68)28-42(32-15-23-36(24-16-32)62(72,73)74)52(54)58(80)76(57(51)79)38(7-3)8-4/h9-28,37-38,55,77H,5-8H2,1-4H3.
What are the key properties of 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione has a molecular weight of 1109.02 g/mol, XLogP of 17.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-7,18-di(pentan-3-yl)-10,15,21,25-tetrakis[4-(trifluoromethyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione is sourced from PubChem (CID 134525271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).