7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene

C32H35BN4 — CID 168741847

IUPAC7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1nc(C(C)(C)C)c4cccc(c41)B3c1cccc3c(C(C)(C)C)nn-2c13
InChIInChI=1S/C32H35BN4/c1-30(2,3)18-16-23-25-24(17-18)37-27-20(29(35-37)32(7,8)9)13-11-15-22(27)33(25)21-14-10-12-19-26(21)36(23)34-28(19)31(4,5)6/h10-17H,1-9H3
InChIKeyOBSWCDWCRYIXPT-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.40
Rot. Bonds

About 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene

7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene (PubChem CID 168741847) has the molecular formula C32H35BN4 and a molecular weight of 486.47 g/mol. Its IUPAC name is 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene.

Molecular Properties

Compound Name7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
PubChem CID168741847
Molecular FormulaC32H35BN4
Molecular Weight486.47 g/mol
Exact Mass486.30
IUPAC Name7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1nc(C(C)(C)C)c4cccc(c41)B3c1cccc3c(C(C)(C)C)nn-2c13
InChIInChI=1S/C32H35BN4/c1-30(2,3)18-16-23-25-24(17-18)37-27-20(29(35-37)32(7,8)9)13-11-15-22(27)33(25)21-14-10-12-19-26(21)36(23)34-28(19)31(4,5)6/h10-17H,1-9H3
InChIKeyOBSWCDWCRYIXPT-UHFFFAOYSA-N
XLogP5.40
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene with MolForge

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Related Compounds

11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162176185
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
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
16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene
CID 162427996
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
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine
CID 156680659
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
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
4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene
CID 163711428
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
17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 176851580

Frequently Asked Questions

What is the IUPAC name of 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The IUPAC name of 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene (CID 168741847) is 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene.
What is the SMILES notation for 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The canonical SMILES for 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene is CC(C)(C)c1cc2c3c(c1)-n1nc(C(C)(C)C)c4cccc(c41)B3c1cccc3c(C(C)(C)C)nn-2c13.
What is the InChIKey of 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
The InChIKey is OBSWCDWCRYIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BN4/c1-30(2,3)18-16-23-25-24(17-18)37-27-20(29(35-37)32(7,8)9)13-11-15-22(27)33(25)21-14-10-12-19-26(21)36(23)34-28(19)31(4,5)6/h10-17H,1-9H3.
What are the key properties of 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene?
7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene has a molecular weight of 486.47 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,17-tritert-butyl-8,9,15,16-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene is sourced from PubChem (CID 168741847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).