8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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

8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 159144138) has the molecular formula C42H39BN2Si and a molecular weight of 610.69 g/mol. Its IUPAC name is 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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	8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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	159144138
Molecular Formula	C42H39BN2Si
Molecular Weight	610.69 g/mol
Exact Mass	610.30
IUPAC Name	8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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(C14CC5CC(CC(C5)C1)C4)c1cccc4c1B3c1c(cccc1[Si]4(C)c1ccccc1)N2c1ccccc1
InChI	InChI=1S/C42H39BN2Si/c1-27-19-35-39-36(20-27)45(42-24-28-21-29(25-42)23-30(22-28)26-42)34-16-10-18-38-41(34)43(39)40-33(44(35)31-11-5-3-6-12-31)15-9-17-37(40)46(38,2)32-13-7-4-8-14-32/h3-20,28-30H,21-26H2,1-2H3
InChIKey	SROGSFTUJPEDKT-UHFFFAOYSA-N
XLogP	6.13
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	6.13
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 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 159144138) is 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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(C14CC5CC(CC(C5)C1)C4)c1cccc4c1B3c1c(cccc1[Si]4(C)c1ccccc1)N2c1ccccc1.

What is the InChIKey of 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 SROGSFTUJPEDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BN2Si/c1-27-19-35-39-36(20-27)45(42-24-28-21-29(25-42)23-30(22-28)26-42)34-16-10-18-38-41(34)43(39)40-33(44(35)31-11-5-3-6-12-31)15-9-17-37(40)46(38,2)32-13-7-4-8-14-32/h3-20,28-30H,21-26H2,1-2H3.

What are the key properties of 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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?

8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 610.69 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-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 159144138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).