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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C46H49BN2 — CID 155618155

IUPAC4,9,23,28-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C46H49BN2/c1-43(2,3)26-16-18-36-30(20-26)32-22-28(45(7,8)9)24-34-41(32)48(36)38-14-13-15-39-40(38)47(34)35-25-29(46(10,11)12)23-33-31-21-27(44(4,5)6)17-19-37(31)49(39)42(33)35/h13-25H,1-12H3
InChIKeyQUOIONVYAPAHAM-UHFFFAOYSA-N
MW640.72 g/mol
LogP10.21
Rot. Bonds

About 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 155618155) has the molecular formula C46H49BN2 and a molecular weight of 640.72 g/mol. Its IUPAC name is 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

Compound Name4,9,23,28-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
PubChem CID155618155
Molecular FormulaC46H49BN2
Molecular Weight640.72 g/mol
Exact Mass640.40
IUPAC Name4,9,23,28-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C46H49BN2/c1-43(2,3)26-16-18-36-30(20-26)32-22-28(45(7,8)9)24-34-41(32)48(36)38-14-13-15-39-40(38)47(34)35-25-29(46(10,11)12)23-33-31-21-27(44(4,5)6)17-19-37(31)49(39)42(33)35/h13-25H,1-12H3
InChIKeyQUOIONVYAPAHAM-UHFFFAOYSA-N
XLogP10.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The IUPAC name of 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 155618155) is 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.
What is the SMILES notation for 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The canonical SMILES for 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
The InChIKey is QUOIONVYAPAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BN2/c1-43(2,3)26-16-18-36-30(20-26)32-22-28(45(7,8)9)24-34-41(32)48(36)38-14-13-15-39-40(38)47(34)35-25-29(46(10,11)12)23-33-31-21-27(44(4,5)6)17-19-37(31)49(39)42(33)35/h13-25H,1-12H3.
What are the key properties of 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?
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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 640.72 g/mol, XLogP of 10.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 155618155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).