N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

About N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 162507226) has the molecular formula C48H35BN2Si and a molecular weight of 678.72 g/mol. Its IUPAC name is N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

Compound Name	N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
PubChem CID	162507226
Molecular Formula	C48H35BN2Si
Molecular Weight	678.72 g/mol
Exact Mass	678.27
IUPAC Name	N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
SMILES	c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C48H35BN2Si/c1-6-19-36(20-7-1)50(37-21-8-2-9-22-37)39-33-34-42-45(35-39)51(38-23-10-3-11-24-38)44-30-18-32-47-48(44)49(42)43-29-16-17-31-46(43)52(47,40-25-12-4-13-26-40)41-27-14-5-15-28-41/h1-35H
InChIKey	TZRYNROZGZYWEQ-UHFFFAOYSA-N
XLogP	7.15
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	7.15
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 N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 162507226) is N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is TZRYNROZGZYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2Si/c1-6-19-36(20-7-1)50(37-21-8-2-9-22-37)39-33-34-42-45(35-39)51(38-23-10-3-11-24-38)44-30-18-32-47-48(44)49(42)43-29-16-17-31-46(43)52(47,40-25-12-4-13-26-40)41-27-14-5-15-28-41/h1-35H.

What are the key properties of N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 678.72 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,14,14-pentakis-phenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 162507226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).