16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene

C41H41BN2 — CID 174125123

IUPAC16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
SMILESB12C3=C4C(=CC=C3)C5(CCCCC5(N4C6=CC(=CC(=C61)C7=CC=CC8=C7N2C9=C8C1=CC=CC=C1C9(C)C)C(C)(C)C)C)C
InChIInChI=1S/C41H41BN2/c1-38(2,3)24-22-28-25-15-12-16-27-33-26-14-8-9-17-29(26)39(4,5)37(33)44(35(25)27)42-31-19-13-18-30-36(31)43(32(23-24)34(28)42)41(7)21-11-10-20-40(30,41)6/h8-9,12-19,22-23H,10-11,20-21H2,1-7H3
InChIKeyLTNPPBAHJTVPMA-UHFFFAOYSA-N
MW572.60 g/mol
LogP—
Rot. Bonds1

About 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene

16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene (PubChem CID 174125123) has the molecular formula C41H41BN2 and a molecular weight of 572.60 g/mol. Its IUPAC name is 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene.

Molecular Properties

Compound Name16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
PubChem CID174125123
Molecular FormulaC41H41BN2
Molecular Weight572.60 g/mol
Exact Mass572.34
IUPAC Name16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
SMILESB12C3=C4C(=CC=C3)C5(CCCCC5(N4C6=CC(=CC(=C61)C7=CC=CC8=C7N2C9=C8C1=CC=CC=C1C9(C)C)C(C)(C)C)C)C
InChIInChI=1S/C41H41BN2/c1-38(2,3)24-22-28-25-15-12-16-27-33-26-14-8-9-17-29(26)39(4,5)37(33)44(35(25)27)42-31-19-13-18-30-36(31)43(32(23-24)34(28)42)41(7)21-11-10-20-40(30,41)6/h8-9,12-19,22-23H,10-11,20-21H2,1-7H3
InChIKeyLTNPPBAHJTVPMA-UHFFFAOYSA-N
XLogP—
TPSA8.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms44
Complexity1190

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?
The IUPAC name of 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene (CID 174125123) is 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene.
What is the SMILES notation for 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?
The canonical SMILES for 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene is B12C3=C4C(=CC=C3)C5(CCCCC5(N4C6=CC(=CC(=C61)C7=CC=CC8=C7N2C9=C8C1=CC=CC=C1C9(C)C)C(C)(C)C)C)C.
What is the InChIKey of 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?
The InChIKey is LTNPPBAHJTVPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BN2/c1-38(2,3)24-22-28-25-15-12-16-27-33-26-14-8-9-17-29(26)39(4,5)37(33)44(35(25)27)42-31-19-13-18-30-36(31)43(32(23-24)34(28)42)41(7)21-11-10-20-40(30,41)6/h8-9,12-19,22-23H,10-11,20-21H2,1-7H3.
What are the key properties of 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?
16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene has a molecular weight of 572.60 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-Tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene is sourced from PubChem (CID 174125123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).