8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 157062410) has the molecular formula C52H53BN2Si and a molecular weight of 744.91 g/mol. Its IUPAC name is 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	157062410
Molecular Formula	C52H53BN2Si
Molecular Weight	744.91 g/mol
Exact Mass	744.41
IUPAC Name	8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	C[Si]1(C)c2cccc3c2B2c4c(cccc4N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4cccc1c42)N3c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChI	InChI=1S/C52H53BN2Si/c1-56(2)46-10-4-8-44-49(46)53-48-42(54(44)40-16-12-38(13-17-40)51-26-32-20-33(27-51)22-34(21-32)28-51)6-3-7-43(48)55(45-9-5-11-47(56)50(45)53)41-18-14-39(15-19-41)52-29-35-23-36(30-52)25-37(24-35)31-52/h3-19,32-37H,20-31H2,1-2H3
InChIKey	NWRKJPKXNFZOKO-UHFFFAOYSA-N
XLogP	9.84
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	9.84
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]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 157062410) is 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is C[Si]1(C)c2cccc3c2B2c4c(cccc4N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4cccc1c42)N3c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is NWRKJPKXNFZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BN2Si/c1-56(2)46-10-4-8-44-49(46)53-48-42(54(44)40-16-12-38(13-17-40)51-26-32-20-33(27-51)22-34(21-32)28-51)6-3-7-43(48)55(45-9-5-11-47(56)50(45)53)41-18-14-39(15-19-41)52-29-35-23-36(30-52)25-37(24-35)31-52/h3-19,32-37H,20-31H2,1-2H3.

What are the key properties of 8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 744.91 g/mol, XLogP of 9.84, 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]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 157062410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).