2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone

C54H12F10N6O12 — CID 58970983

IUPAC2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(=O)N(n1c(=O)c2ccc4c(ccc5c(=O)n(N6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C8=O)c(=O)c54)c2c1=O)C3=O
InChIInChI=1S/C54H12F10N6O12/c55-31-33(57)37(61)41(38(62)34(31)58)65-43(71)15-5-9-19-27-20(10-6-16(25(15)27)44(65)72)48(76)67(47(19)75)69-51(79)23-3-1-13-14(30(23)54(69)82)2-4-24-29(13)53(81)70(52(24)80)68-49(77)21-11-7-17-26-18(8-12-22(28(21)26)50(68)78)46(74)66(45(17)73)42-39(63)35(59)32(56)36(60)40(42)64/h1-12H
InChIKeyYYKPIVOSCOQPNZ-UHFFFAOYSA-N
MW1126.70 g/mol
LogP6.23
Rot. Bonds4

About 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone

2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone (PubChem CID 58970983) has the molecular formula C54H12F10N6O12 and a molecular weight of 1126.70 g/mol. Its IUPAC name is 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone.

Molecular Properties

Compound Name2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
PubChem CID58970983
Molecular FormulaC54H12F10N6O12
Molecular Weight1126.70 g/mol
Exact Mass1126.04
IUPAC Name2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(=O)N(n1c(=O)c2ccc4c(ccc5c(=O)n(N6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C8=O)c(=O)c54)c2c1=O)C3=O
InChIInChI=1S/C54H12F10N6O12/c55-31-33(57)37(61)41(38(62)34(31)58)65-43(71)15-5-9-19-27-20(10-6-16(25(15)27)44(65)72)48(76)67(47(19)75)69-51(79)23-3-1-13-14(30(23)54(69)82)2-4-24-29(13)53(81)70(52(24)80)68-49(77)21-11-7-17-26-18(8-12-22(28(21)26)50(68)78)46(74)66(45(17)73)42-39(63)35(59)32(56)36(60)40(42)64/h1-12H
InChIKeyYYKPIVOSCOQPNZ-UHFFFAOYSA-N
XLogP6.23
TPSA227.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.70
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The IUPAC name of 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone (CID 58970983) is 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone.
What is the SMILES notation for 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The canonical SMILES for 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)C(=O)N(n1c(=O)c2ccc4c(ccc5c(=O)n(N6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C8=O)c(=O)c54)c2c1=O)C3=O.
What is the InChIKey of 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
The InChIKey is YYKPIVOSCOQPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H12F10N6O12/c55-31-33(57)37(61)41(38(62)34(31)58)65-43(71)15-5-9-19-27-20(10-6-16(25(15)27)44(65)72)48(76)67(47(19)75)69-51(79)23-3-1-13-14(30(23)54(69)82)2-4-24-29(13)53(81)70(52(24)80)68-49(77)21-11-7-17-26-18(8-12-22(28(21)26)50(68)78)46(74)66(45(17)73)42-39(63)35(59)32(56)36(60)40(42)64/h1-12H.
What are the key properties of 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone?
2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone has a molecular weight of 1126.70 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5,7,12,14-tetraoxo-13-(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]isoindolo[5,4-e]isoindole-1,3,6,8-tetrone is sourced from PubChem (CID 58970983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).