15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C33H24BN3 — CID 176590005

IUPAC15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESCC(C)(C)c1ccc2c3c1-c1nccc4c5ccccc5n(c14)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C33H24BN3/c1-33(2,3)23-15-16-27-29-28(23)30-32-22(17-18-35-30)20-10-5-7-14-26(20)37(32)34(29)24-12-8-11-21-19-9-4-6-13-25(19)36(27)31(21)24/h4-18H,1-3H3
InChIKeyHGEQMPAYMCCHHP-UHFFFAOYSA-N
MW473.39 g/mol
LogP6.53
Rot. Bonds

About 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 176590005) has the molecular formula C33H24BN3 and a molecular weight of 473.39 g/mol. Its IUPAC name is 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

Compound Name15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
PubChem CID176590005
Molecular FormulaC33H24BN3
Molecular Weight473.39 g/mol
Exact Mass473.21
IUPAC Name15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESCC(C)(C)c1ccc2c3c1-c1nccc4c5ccccc5n(c14)B3c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C33H24BN3/c1-33(2,3)23-15-16-27-29-28(23)30-32-22(17-18-35-30)20-10-5-7-14-26(20)37(32)34(29)24-12-8-11-21-19-9-4-6-13-25(19)36(27)31(21)24/h4-18H,1-3H3
InChIKeyHGEQMPAYMCCHHP-UHFFFAOYSA-N
XLogP6.53
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene with MolForge

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Related Compounds

15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 176590015
6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
CID 176590011
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
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
CID 162775445
16-methyl-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),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
7,35-ditert-butyl-2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene
CID 172507878
13-(2,4,5,7-tetratert-butyl-9,9-dimethylacridin-10-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 168759524
17-(2,6-dimethylphenyl)-16-methyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689997
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-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),20,22,24,26,28,30(32)-pentadecaene
CID 171739774

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The IUPAC name of 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 176590005) is 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.
What is the SMILES notation for 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The canonical SMILES for 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is CC(C)(C)c1ccc2c3c1-c1nccc4c5ccccc5n(c14)B3c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The InChIKey is HGEQMPAYMCCHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BN3/c1-33(2,3)23-15-16-27-29-28(23)30-32-22(17-18-35-30)20-10-5-7-14-26(20)37(32)34(29)24-12-8-11-21-19-9-4-6-13-25(19)36(27)31(21)24/h4-18H,1-3H3.
What are the key properties of 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 473.39 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-2,12,19-triaza-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),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 176590005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).