6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene

C32H29BN4 — CID 170690057

IUPAC6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3n1nnc3cccc-2c31
InChIInChI=1S/C32H29BN4/c1-31(2,3)18-13-14-26-22(15-18)23-16-19(32(4,5)6)17-24-29(23)36(26)27-12-8-9-20-21-10-7-11-25-30(21)37(35-34-25)33(24)28(20)27/h7-17H,1-6H3
InChIKeyFTDNVUDTADMIMA-UHFFFAOYSA-N
MW480.42 g/mol
LogP6.07
Rot. Bonds

About 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene

6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene (PubChem CID 170690057) has the molecular formula C32H29BN4 and a molecular weight of 480.42 g/mol. Its IUPAC name is 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene.

Molecular Properties

Compound Name6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene
PubChem CID170690057
Molecular FormulaC32H29BN4
Molecular Weight480.42 g/mol
Exact Mass480.25
IUPAC Name6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3n1nnc3cccc-2c31
InChIInChI=1S/C32H29BN4/c1-31(2,3)18-13-14-26-22(15-18)23-16-19(32(4,5)6)17-24-29(23)36(26)27-12-8-9-20-21-10-7-11-25-30(21)37(35-34-25)33(24)28(20)27/h7-17H,1-6H3
InChIKeyFTDNVUDTADMIMA-UHFFFAOYSA-N
XLogP6.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene with MolForge

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Related Compounds

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
4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
CID 171720820
11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene
CID 171608820
27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
CID 176826191
6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 171749713
6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689957
16-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,9,23,28-tetratert-butyl-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 176826322
18-tert-butyl-6,11-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637144
6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689789
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 170546528
11-tert-butyl-21,23-dimethyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3,5,7,9(33),10,12,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
CID 162775456

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene?
The IUPAC name of 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene (CID 170690057) is 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene.
What is the SMILES notation for 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene?
The canonical SMILES for 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3n1nnc3cccc-2c31.
What is the InChIKey of 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene?
The InChIKey is FTDNVUDTADMIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN4/c1-31(2,3)18-13-14-26-22(15-18)23-16-19(32(4,5)6)17-24-29(23)36(26)27-12-8-9-20-21-10-7-11-25-30(21)37(35-34-25)33(24)28(20)27/h7-17H,1-6H3.
What are the key properties of 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene?
6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene has a molecular weight of 480.42 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-ditert-butyl-2,15,16,17-tetraza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18,20,22(28),23(27),24-tridecaene is sourced from PubChem (CID 170690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).