N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine

About N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine

N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine (PubChem CID 153286359) has the molecular formula C50H35N3Si and a molecular weight of 705.94 g/mol. Its IUPAC name is N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine.

Molecular Properties

Compound Name	N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine
PubChem CID	153286359
Molecular Formula	C50H35N3Si
Molecular Weight	705.94 g/mol
Exact Mass	705.26
IUPAC Name	N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine
SMILES	c1ccc(N(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccc3c(c2)n2c4ccccc4c4c5ccccc5n3c42)cc1
InChI	InChI=1S/C50H35N3Si/c1-5-17-36(18-6-1)51(38-31-34-47-48(35-38)53-46-28-16-14-26-44(46)49-43-25-13-15-27-45(43)52(47)50(49)53)37-29-32-42(33-30-37)54(39-19-7-2-8-20-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-35H
InChIKey	YRLWFTUDXRNKJI-UHFFFAOYSA-N
XLogP	9.94
TPSA	12.06 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine?

The IUPAC name of N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine (CID 153286359) is N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine.

What is the SMILES notation for N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine?

The canonical SMILES for N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine is c1ccc(N(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccc3c(c2)n2c4ccccc4c4c5ccccc5n3c42)cc1.

What is the InChIKey of N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine?

The InChIKey is YRLWFTUDXRNKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3Si/c1-5-17-36(18-6-1)51(38-31-34-47-48(35-38)53-46-28-16-14-26-44(46)49-43-25-13-15-27-45(43)52(47)50(49)53)37-29-32-42(33-30-37)54(39-19-7-2-8-20-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-35H.

What are the key properties of N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine?

N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine has a molecular weight of 705.94 g/mol, XLogP of 9.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(4-triphenylsilylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-amine is sourced from PubChem (CID 153286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).