22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene

About 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene

22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene (PubChem CID 162700982) has the molecular formula C56H49BN2Si and a molecular weight of 788.92 g/mol. Its IUPAC name is 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene.

Molecular Properties

Compound Name	22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene
PubChem CID	162700982
Molecular Formula	C56H49BN2Si
Molecular Weight	788.92 g/mol
Exact Mass	788.38
IUPAC Name	22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene
SMILES	CC(C)(C)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cccc2c43)cc(C(C)(C)C)c1
InChI	InChI=1S/C56H49BN2Si/c1-55(2,3)40-35-41(56(4,5)6)37-42(36-40)58-48-28-19-29-49-53(48)57(45-33-32-39(34-50(45)58)38-20-10-7-11-21-38)46-26-18-31-52-54(46)59(49)47-27-16-17-30-51(47)60(52,43-22-12-8-13-23-43)44-24-14-9-15-25-44/h7-37H,1-6H3
InChIKey	DUWMPKVRWYZTEP-UHFFFAOYSA-N
XLogP	9.72
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.92
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene?

The IUPAC name of 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene (CID 162700982) is 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene.

What is the SMILES notation for 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene?

The canonical SMILES for 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene is CC(C)(C)c1cc(N2c3cc(-c4ccccc4)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cccc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene?

The InChIKey is DUWMPKVRWYZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2Si/c1-55(2,3)40-35-41(56(4,5)6)37-42(36-40)58-48-28-19-29-49-53(48)57(45-33-32-39(34-50(45)58)38-20-10-7-11-21-38)46-26-18-31-52-54(46)59(49)47-27-16-17-30-51(47)60(52,43-22-12-8-13-23-43)44-24-14-9-15-25-44/h7-37H,1-6H3.

What are the key properties of 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene?

22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene has a molecular weight of 788.92 g/mol, XLogP of 9.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3,5-ditert-butylphenyl)-9,9,19-triphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaene is sourced from PubChem (CID 162700982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).