N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline

C60H41NOSSi — CID 165038709

About N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline

N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline (PubChem CID 165038709) has the molecular formula C60H41NOSSi and a molecular weight of 852.15 g/mol. Its IUPAC name is N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline
• PubChem CID: 165038709
• Molecular Formula: C60H41NOSSi
• Molecular Weight: 852.15 g/mol
• Exact Mass: 851.27
• IUPAC Name: N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline
• SMILES: c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1
• InChI: InChI=1S/C60H41NOSSi/c1-5-16-45(17-6-1)61(47-36-30-44(31-37-47)52-25-15-26-55-58(52)59-56(62-55)41-40-54-53-24-13-14-27-57(53)63-60(54)59)46-34-28-42(29-35-46)43-32-38-51(39-33-43)64(48-18-7-2-8-19-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50/h1-41H
• InChIKey: ZKPKOVOUGHDZDS-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.15
LogP ≤ 5	14.14
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline?

The IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline (CID 165038709) is N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline.

What is the SMILES notation for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline?

The canonical SMILES for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline is c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1.

What is the InChIKey of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline?

The InChIKey is ZKPKOVOUGHDZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41NOSSi/c1-5-16-45(17-6-1)61(47-36-30-44(31-37-47)52-25-15-26-55-58(52)59-56(62-55)41-40-54-53-24-13-14-27-57(53)63-60(54)59)46-34-28-42(29-35-46)43-32-38-51(39-33-43)64(48-18-7-2-8-19-48,49-20-9-3-10-21-49)50-22-11-4-12-23-50/h1-41H.

What are the key properties of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline?

N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline has a molecular weight of 852.15 g/mol, XLogP of 14.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenyl-4-(4-triphenylsilylphenyl)aniline is sourced from PubChem (CID 165038709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).