28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene

About 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene

28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene (PubChem CID 163254414) has the molecular formula C39H33BN4 and a molecular weight of 568.53 g/mol. Its IUPAC name is 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene.

Molecular Properties

Compound Name	28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene
PubChem CID	163254414
Molecular Formula	C39H33BN4
Molecular Weight	568.53 g/mol
Exact Mass	568.28
IUPAC Name	28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene
SMILES	CC(C)(C)c1cc2cc3c4c5c2c(c1)n1c2ccccc2nc1n5C1=C(CCCC1)B4c1ccccc1N3c1ccccc1
InChI	InChI=1S/C39H33BN4/c1-39(2,3)25-21-24-22-34-36-37-35(24)33(23-25)43-32-20-12-9-17-29(32)41-38(43)44(37)31-19-11-8-16-28(31)40(36)27-15-7-10-18-30(27)42(34)26-13-5-4-6-14-26/h4-7,9-10,12-15,17-18,20-23H,8,11,16,19H2,1-3H3
InChIKey	RASKCUPFKFAYSL-UHFFFAOYSA-N
XLogP	8.62
TPSA	25.47 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene?

The IUPAC name of 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene (CID 163254414) is 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene.

What is the SMILES notation for 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene?

The canonical SMILES for 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene is CC(C)(C)c1cc2cc3c4c5c2c(c1)n1c2ccccc2nc1n5C1=C(CCCC1)B4c1ccccc1N3c1ccccc1.

What is the InChIKey of 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene?

The InChIKey is RASKCUPFKFAYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BN4/c1-39(2,3)25-21-24-22-34-36-37-35(24)33(23-25)43-32-20-12-9-17-29(32)41-38(43)44(37)31-19-11-8-16-28(31)40(36)27-15-7-10-18-30(27)42(34)26-13-5-4-6-14-26/h4-7,9-10,12-15,17-18,20-23H,8,11,16,19H2,1-3H3.

What are the key properties of 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene?

28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene has a molecular weight of 568.53 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-2-phenyl-2,16,18,25-tetraza-9-boranonacyclo[28.3.1.03,8.09,33.010,15.016,32.017,25.019,24.026,31]tetratriaconta-1(34),3,5,7,10(15),17,19,21,23,26(31),27,29,32-tridecaene is sourced from PubChem (CID 163254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).