7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C36H12F6N2O4 — CID 58660869

IUPAC7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1c(F)cc(F)cc1F)c64)C(=O)N(c1c(F)cc(F)cc1F)C5=O
InChIInChI=1S/C36H12F6N2O4/c37-13-9-23(39)31(24(40)10-13)43-33(45)19-5-1-15-16-2-6-21-30-22(36(48)44(35(21)47)32-25(41)11-14(38)12-26(32)42)8-4-18(28(16)30)17-3-7-20(34(43)46)29(19)27(15)17/h1-12H
InChIKeyRZUGSWOFFACUOJ-UHFFFAOYSA-N
MW650.49 g/mol
LogP8.17
Rot. Bonds2

About 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 58660869) has the molecular formula C36H12F6N2O4 and a molecular weight of 650.49 g/mol. Its IUPAC name is 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID58660869
Molecular FormulaC36H12F6N2O4
Molecular Weight650.49 g/mol
Exact Mass650.07
IUPAC Name7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1c(F)cc(F)cc1F)c64)C(=O)N(c1c(F)cc(F)cc1F)C5=O
InChIInChI=1S/C36H12F6N2O4/c37-13-9-23(39)31(24(40)10-13)43-33(45)19-5-1-15-16-2-6-21-30-22(36(48)44(35(21)47)32-25(41)11-14(38)12-26(32)42)8-4-18(28(16)30)17-3-7-20(34(43)46)29(19)27(15)17/h1-12H
InChIKeyRZUGSWOFFACUOJ-UHFFFAOYSA-N
XLogP8.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.49
LogP ≤ 58.17
H-Bond Donors ≤ 50
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'}

Analyze 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 58660869) is 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1c(F)cc(F)cc1F)c64)C(=O)N(c1c(F)cc(F)cc1F)C5=O.
What is the InChIKey of 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is RZUGSWOFFACUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12F6N2O4/c37-13-9-23(39)31(24(40)10-13)43-33(45)19-5-1-15-16-2-6-21-30-22(36(48)44(35(21)47)32-25(41)11-14(38)12-26(32)42)8-4-18(28(16)30)17-3-7-20(34(43)46)29(19)27(15)17/h1-12H.
What are the key properties of 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 650.49 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2,4,6-trifluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58660869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).