6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

C38H36F4N2O4 — CID 130332706

IUPAC6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H36F4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18,35,45H,1-8H3
InChIKeyXQKMACCHCUCJGX-UHFFFAOYSA-N
MW660.71 g/mol
LogP9.34
Rot. Bonds6

About 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (PubChem CID 130332706) has the molecular formula C38H36F4N2O4 and a molecular weight of 660.71 g/mol. Its IUPAC name is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.

Molecular Properties

Compound Name6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
PubChem CID130332706
Molecular FormulaC38H36F4N2O4
Molecular Weight660.71 g/mol
Exact Mass660.26
IUPAC Name6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H36F4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18,35,45H,1-8H3
InChIKeyXQKMACCHCUCJGX-UHFFFAOYSA-N
XLogP9.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The IUPAC name of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (CID 130332706) is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.
What is the SMILES notation for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The canonical SMILES for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O.
What is the InChIKey of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The InChIKey is XQKMACCHCUCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18,35,45H,1-8H3.
What are the key properties of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione has a molecular weight of 660.71 g/mol, XLogP of 9.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is sourced from PubChem (CID 130332706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).