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

C42H39BN2Si — CID 159144138

IUPAC8-(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
SMILESB12C3=C4C=CC=C3[Si](C5=CC=CC(=C51)N(C6=CC(=CC(=C26)N4C7=CC=CC=C7)C)C89CC1CC(C8)CC(C1)C9)(C)C1=CC=CC=C1
InChIInChI=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
InChIKeySROGSFTUJPEDKT-UHFFFAOYSA-N
MW610.70 g/mol
LogP—
Rot. Bonds3

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 610.70 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 Name8-(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 CID159144138
Molecular FormulaC42H39BN2Si
Molecular Weight610.70 g/mol
Exact Mass610.30
IUPAC Name8-(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
SMILESB12C3=C4C=CC=C3[Si](C5=CC=CC(=C51)N(C6=CC(=CC(=C26)N4C7=CC=CC=C7)C)C89CC1CC(C8)CC(C1)C9)(C)C1=CC=CC=C1
InChIInChI=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
InChIKeySROGSFTUJPEDKT-UHFFFAOYSA-N
XLogP—
TPSA6.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity1140

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 B12C3=C4C=CC=C3[Si](C5=CC=CC(=C51)N(C6=CC(=CC(=C26)N4C7=CC=CC=C7)C)C89CC1CC(C8)CC(C1)C9)(C)C1=CC=CC=C1.
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 610.70 g/mol, XLogP of not available, 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).