17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene

C30H21BF4N2 — CID 166015360

IUPAC17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(F)(F)C(F)(F)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C30H21BF4N2/c1-28(2,3)16-14-19-27-21(15-16)31-20-10-6-9-18-17-8-4-5-11-22(17)36(26(18)20)23-12-7-13-24(25(23)31)37(27)30(34,35)29(19,32)33/h4-15H,1-3H3
InChIKeyRBFXKPFODCKRFL-UHFFFAOYSA-N
MW496.32 g/mol
LogP6.06
Rot. Bonds

About 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene

17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene (PubChem CID 166015360) has the molecular formula C30H21BF4N2 and a molecular weight of 496.32 g/mol. Its IUPAC name is 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene.

Molecular Properties

Compound Name17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
PubChem CID166015360
Molecular FormulaC30H21BF4N2
Molecular Weight496.32 g/mol
Exact Mass496.17
IUPAC Name17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)C(F)(F)C(F)(F)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C30H21BF4N2/c1-28(2,3)16-14-19-27-21(15-16)31-20-10-6-9-18-17-8-4-5-11-22(17)36(26(18)20)23-12-7-13-24(25(23)31)37(27)30(34,35)29(19,32)33/h4-15H,1-3H3
InChIKeyRBFXKPFODCKRFL-UHFFFAOYSA-N
XLogP6.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene with MolForge

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Related Compounds

17-tert-butyl-20,21-dimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene
CID 166014697
22,28,36,42-tetratert-butyl-19,25,39,45-tetraza-1,7,32-triboraheptadecacyclo[38.16.1.12,6.17,20.18,12.145,52.03,39.04,32.05,25.013,18.026,31.033,38.044,57.046,51.019,60.024,59.056,58]henhexaconta-2,4,6(61),8(60),9,11,13,15,17,20(59),21,23,26(31),27,29,33(38),34,36,40,42,44(57),46,48,50,52,54,56(58)-heptacosaene
CID 169037765
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
21-(3,5-ditert-butylphenyl)-N,N-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaen-17-amine
CID 155588429
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene
CID 166014702
15-tert-butyl-33-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,12-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),4,6,8,13(37),14,16,19(36),20,22,24,26,28,31(35),32-pentadecaene
CID 166014335
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
CID 170535660
23,37-ditert-butyl-26,30,34-trithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621657
11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176851519
16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166013533

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The IUPAC name of 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene (CID 166015360) is 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene.
What is the SMILES notation for 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The canonical SMILES for 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene is CC(C)(C)c1cc2c3c(c1)C(F)(F)C(F)(F)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
The InChIKey is RBFXKPFODCKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BF4N2/c1-28(2,3)16-14-19-27-21(15-16)31-20-10-6-9-18-17-8-4-5-11-22(17)36(26(18)20)23-12-7-13-24(25(23)31)37(27)30(34,35)29(19,32)33/h4-15H,1-3H3.
What are the key properties of 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene?
17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene has a molecular weight of 496.32 g/mol, XLogP of 6.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-20,20,21,21-tetrafluoro-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15,17,19(28),23,25-dodecaene is sourced from PubChem (CID 166015360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).