8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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

8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 159192135) has the molecular formula C53H55BN2Si and a molecular weight of 758.94 g/mol. Its IUPAC name is 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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	8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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	159192135
Molecular Formula	C53H55BN2Si
Molecular Weight	758.94 g/mol
Exact Mass	758.42
IUPAC Name	8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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(C45CC6CC(CC(C6)C4)C5)cc1)c1cccc4c1B3c1c(cccc1[Si]4(C)C)N2c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChI	InChI=1S/C53H55BN2Si/c1-32-18-45-49-46(19-32)56(42-16-12-40(13-17-42)53-29-36-23-37(30-53)25-38(24-36)31-53)44-7-5-9-48-51(44)54(49)50-43(6-4-8-47(50)57(48,2)3)55(45)41-14-10-39(11-15-41)52-26-33-20-34(27-52)22-35(21-33)28-52/h4-19,33-38H,20-31H2,1-3H3
InChIKey	YGCDEEYBFINNDV-UHFFFAOYSA-N
XLogP	10.15
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	10.15
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 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 159192135) is 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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(C45CC6CC(CC(C6)C4)C5)cc1)c1cccc4c1B3c1c(cccc1[Si]4(C)C)N2c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 YGCDEEYBFINNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55BN2Si/c1-32-18-45-49-46(19-32)56(42-16-12-40(13-17-42)53-29-36-23-37(30-53)25-38(24-36)31-53)44-7-5-9-48-51(44)54(49)50-43(6-4-8-47(50)57(48,2)3)55(45)41-14-10-39(11-15-41)52-26-33-20-34(27-52)22-35(21-33)28-52/h4-19,33-38H,20-31H2,1-3H3.

What are the key properties of 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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?

8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 758.94 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-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 159192135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).