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

C36H29BN2 — CID 162775456

IUPAC11-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
SMILESCc1cc(C)c2c(c1)c1cccc3c1n2-c1cccc2c1B3n1c3ccccc3c3cc(C(C)(C)C)cc-2c31
InChIInChI=1S/C36H29BN2/c1-20-16-21(2)33-26(17-20)25-12-8-13-29-35(25)38(33)31-15-9-11-24-28-19-22(36(3,4)5)18-27-23-10-6-7-14-30(23)39(34(27)28)37(29)32(24)31/h6-19H,1-5H3
InChIKeyPGGAKULJRXRSNE-UHFFFAOYSA-N
MW500.45 g/mol
LogP7.75
Rot. Bonds

About 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

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 (PubChem CID 162775456) has the molecular formula C36H29BN2 and a molecular weight of 500.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID162775456
Molecular FormulaC36H29BN2
Molecular Weight500.45 g/mol
Exact Mass500.24
IUPAC Name11-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
SMILESCc1cc(C)c2c(c1)c1cccc3c1n2-c1cccc2c1B3n1c3ccccc3c3cc(C(C)(C)C)cc-2c31
InChIInChI=1S/C36H29BN2/c1-20-16-21(2)33-26(17-20)25-12-8-13-29-35(25)38(33)31-15-9-11-24-28-19-22(36(3,4)5)18-27-23-10-6-7-14-30(23)39(34(27)28)37(29)32(24)31/h6-19H,1-5H3
InChIKeyPGGAKULJRXRSNE-UHFFFAOYSA-N
XLogP7.75
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
CID 168797328
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
23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
CID 171751891
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
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
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
23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
CID 171751893
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
16-tert-butyl-6,11-dimethyl-19-oxa-2-aza-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(26),15,17,20,22,24-dodecaene
CID 170652261
33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
CID 171751959
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(c1)c1cccc3c1n2-c1cccc2c1B3n1c3ccccc3c3cc(C(C)(C)C)cc-2c31.
What is the InChIKey of 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?
The InChIKey is PGGAKULJRXRSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BN2/c1-20-16-21(2)33-26(17-20)25-12-8-13-29-35(25)38(33)31-15-9-11-24-28-19-22(36(3,4)5)18-27-23-10-6-7-14-30(23)39(34(27)28)37(29)32(24)31/h6-19H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 500.45 g/mol, XLogP of 7.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162775456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).