2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

C26H2Cl4F10N2O4 — CID 129274385

IUPAC2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1c2c(Cl)c(Cl)c3c4c(c(Cl)c(Cl)c(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C3=O
InChIInChI=1S/C26H2Cl4F10N2O4/c27-7-3-1-2-5(9(7)29)25(45)42(22-19(39)15(35)12(32)16(36)20(22)40)26(46)6(2)10(30)8(28)4(1)24(44)41(23(3)43)21-17(37)13(33)11(31)14(34)18(21)38/h23,43H
InChIKeyUGZZRMZXRGNPEK-UHFFFAOYSA-N
MW738.10 g/mol
LogP8.30
Rot. Bonds2

About 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (PubChem CID 129274385) has the molecular formula C26H2Cl4F10N2O4 and a molecular weight of 738.10 g/mol. Its IUPAC name is 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.

Molecular Properties

Compound Name2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
PubChem CID129274385
Molecular FormulaC26H2Cl4F10N2O4
Molecular Weight738.10 g/mol
Exact Mass735.86
IUPAC Name2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1c2c(Cl)c(Cl)c3c4c(c(Cl)c(Cl)c(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C3=O
InChIInChI=1S/C26H2Cl4F10N2O4/c27-7-3-1-2-5(9(7)29)25(45)42(22-19(39)15(35)12(32)16(36)20(22)40)26(46)6(2)10(30)8(28)4(1)24(44)41(23(3)43)21-17(37)13(33)11(31)14(34)18(21)38/h23,43H
InChIKeyUGZZRMZXRGNPEK-UHFFFAOYSA-N
XLogP8.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.10
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-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 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (CID 129274385) is 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-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 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-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 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is O=C1c2c(Cl)c(Cl)c3c4c(c(Cl)c(Cl)c(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C3=O.
What is the InChIKey of 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The InChIKey is UGZZRMZXRGNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H2Cl4F10N2O4/c27-7-3-1-2-5(9(7)29)25(45)42(22-19(39)15(35)12(32)16(36)20(22)40)26(46)6(2)10(30)8(28)4(1)24(44)41(23(3)43)21-17(37)13(33)11(31)14(34)18(21)38/h23,43H.
What are the key properties of 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-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 738.10 g/mol, XLogP of 8.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-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 129274385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).