5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 152788794) has the molecular formula C54H61BN2Si and a molecular weight of 776.99 g/mol. Its IUPAC name is 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	152788794
Molecular Formula	C54H61BN2Si
Molecular Weight	776.99 g/mol
Exact Mass	776.47
IUPAC Name	5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc4c1B3c1c(cc(C(C)(C)C)cc1[Si]4(C)c1ccccc1)N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C54H61BN2Si/c1-34-28-42-48-43(29-34)57(40-26-22-36(23-27-40)52(5,6)7)45-31-38(54(11,12)13)33-47-50(45)55(48)49-44(56(42)39-24-20-35(21-25-39)51(2,3)4)30-37(53(8,9)10)32-46(49)58(47,14)41-18-16-15-17-19-41/h15-33H,1-14H3
InChIKey	SDZBVIUNNALSQM-UHFFFAOYSA-N
XLogP	10.68
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	10.68
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 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 152788794) is 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc4c1B3c1c(cc(C(C)(C)C)cc1[Si]4(C)c1ccccc1)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SDZBVIUNNALSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2Si/c1-34-28-42-48-43(29-34)57(40-26-22-36(23-27-40)52(5,6)7)45-31-38(54(11,12)13)33-47-50(45)55(48)49-44(56(42)39-24-20-35(21-25-39)51(2,3)4)30-37(53(8,9)10)32-46(49)58(47,14)41-18-16-15-17-19-41/h15-33H,1-14H3.

What are the key properties of 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 776.99 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 152788794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).