12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one

C51H32F6N2O — CID 167125538

IUPAC12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc(-c2c(-c4ccccc4)cc(-c4ccccc4)cc2-c2ccccc2)cc2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F
InChIInChI=1S/C51H32F6N2O/c52-49(53)45-44-40-23-33(43-35(28-12-6-2-7-13-28)20-32(27-10-4-1-5-11-27)21-36(43)29-14-8-3-9-15-29)22-38-37-24-34-30-16-18-31(19-17-30)47(60)39(34)25-41(37)59(46(38)40)42(44)26-58-48(45)50(54,55)51(49,56)57/h1-15,20-26,30-31H,16-19H2
InChIKeyYVCGNQPRWAUKIF-UHFFFAOYSA-N
MW802.82 g/mol
LogP14.20
Rot. Bonds4

About 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one

12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one (PubChem CID 167125538) has the molecular formula C51H32F6N2O and a molecular weight of 802.82 g/mol. Its IUPAC name is 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one.

Molecular Properties

Compound Name12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one
PubChem CID167125538
Molecular FormulaC51H32F6N2O
Molecular Weight802.82 g/mol
Exact Mass802.24
IUPAC Name12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc(-c2c(-c4ccccc4)cc(-c4ccccc4)cc2-c2ccccc2)cc2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F
InChIInChI=1S/C51H32F6N2O/c52-49(53)45-44-40-23-33(43-35(28-12-6-2-7-13-28)20-32(27-10-4-1-5-11-27)21-36(43)29-14-8-3-9-15-29)22-38-37-24-34-30-16-18-31(19-17-30)47(60)39(34)25-41(37)59(46(38)40)42(44)26-58-48(45)50(54,55)51(49,56)57/h1-15,20-26,30-31H,16-19H2
InChIKeyYVCGNQPRWAUKIF-UHFFFAOYSA-N
XLogP14.20
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.82
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one with MolForge

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Related Compounds

7-phenyl-7,21,50-triazanonadecacyclo[53.2.2.213,16.226,29.242,45.15,50.19,33.02,53.04,51.06,36.08,35.010,20.012,18.022,32.024,30.039,49.041,47.021,63.038,60]heptahexaconta-2(53),3,5,8,10,12(18),19,22,24(30),31,33(63),34,36,38(60),39,41(47),48,51-octadecaene-17,25,46,54-tetrone
CID 164528431
18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
CID 167124588
14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
CID 164528276
CID 169156669
CID 169156669
7-(4-phenylnaphthalen-2-yl)-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5,7,9(31),10,12(18),14,19,22,27,29,32-tridecaene-17,25-dione
CID 164528494
6-(2,4,6-triphenylphenyl)-19,22-diazadodecacyclo[25.6.6.14,22.111,15.113,17.02,26.03,23.09,21.010,18.028,33.034,39.08,40]dotetraconta-2(26),3(23),4(40),5,7,9,18,20,24,28,30,32,34,36,38-pentadecaene-25-carbonitrile
CID 164528657
6-tert-butyl-26-[2,4,6-tri(propan-2-yl)phenyl]-12,32-diazatridecacyclo[35.2.2.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.08,42.028,43]pentatetraconta-2(36),3(33),4,6,8(42),9(31),10,13,15(21),22,24(43),25,27,29,34-pentadecaen-16-one
CID 176762917
25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
CID 169156640
7,27-bis(1-adamantyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762967
17-(4-phenylphenyl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402831
6-tert-butyl-17,20-dimethyl-10,29-diphenyl-25-(2,4,6-trimethylphenyl)-12,15,31-triazatridecacyclo[34.2.2.217,20.14,31.112,23.02,35.03,32.09,30.011,28.013,22.016,21.08,41.027,42]tetratetraconta-2(35),3(32),4(41),5,7,9(30),10,13,15,21,23(42),24,26,28,33-pentadecaene
CID 169156372
ethane;10-[4-(4-phenylphenyl)phenyl]-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528208

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one?
The IUPAC name of 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one (CID 167125538) is 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one.
What is the SMILES notation for 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one?
The canonical SMILES for 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one is O=C1c2cc3c(cc2C2CCC1CC2)c1cc(-c2c(-c4ccccc4)cc(-c4ccccc4)cc2-c2ccccc2)cc2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F.
What is the InChIKey of 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one?
The InChIKey is YVCGNQPRWAUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F6N2O/c52-49(53)45-44-40-23-33(43-35(28-12-6-2-7-13-28)20-32(27-10-4-1-5-11-27)21-36(43)29-14-8-3-9-15-29)22-38-37-24-34-30-16-18-31(19-17-30)47(60)39(34)25-41(37)59(46(38)40)42(44)26-58-48(45)50(54,55)51(49,56)57/h1-15,20-26,30-31H,16-19H2.
What are the key properties of 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one?
12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one has a molecular weight of 802.82 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one is sourced from PubChem (CID 167125538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).