2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C42H12F34N2O4 — CID 46218423

IUPAC2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3c4c(cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccccc1)C3=O
InChIInChI=1S/C42H12F34N2O4/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-12-16-20-19-15(23(79)77(25(81)21(17)19)13-7-3-1-4-8-13)11-18(22(20)26(82)78(24(16)80)14-9-5-2-6-10-14)28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-12H
InChIKeyBMQLRCSJDLLHFW-UHFFFAOYSA-N
MW1254.50 g/mol
LogP15.37
Rot. Bonds16

About 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 46218423) has the molecular formula C42H12F34N2O4 and a molecular weight of 1254.50 g/mol. Its IUPAC name is 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID46218423
Molecular FormulaC42H12F34N2O4
Molecular Weight1254.50 g/mol
Exact Mass1254.03
IUPAC Name2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3c4c(cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccccc1)C3=O
InChIInChI=1S/C42H12F34N2O4/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-12-16-20-19-15(23(79)77(25(81)21(17)19)13-7-3-1-4-8-13)11-18(22(20)26(82)78(24(16)80)14-9-5-2-6-10-14)28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-12H
InChIKeyBMQLRCSJDLLHFW-UHFFFAOYSA-N
XLogP15.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.50
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2,3,9,10-tetrafluoro-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592153
4-[4,5-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-phenylisoindole-1,3-dione
CID 134239969
4,5,6-trifluoro-2-phenylisoindole-1,3-dione
CID 54452538
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
CID 3917604
4-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-phenylisoindole-1,3-dione
CID 134239904
3,4-difluoro-1-phenylpyrrole-2,5-dione
CID 13059269
4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 5409731
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
4-methyl-2-[4-methyl-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 129087168

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 46218423) is 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is O=C1c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3c4c(cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccccc1)C3=O.
What is the InChIKey of 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is BMQLRCSJDLLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H12F34N2O4/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-12-16-20-19-15(23(79)77(25(81)21(17)19)13-7-3-1-4-8-13)11-18(22(20)26(82)78(24(16)80)14-9-5-2-6-10-14)28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-12H.
What are the key properties of 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 1254.50 g/mol, XLogP of 15.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 46218423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).