4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline

C57H42N2S — CID 135143986

About 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline

4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline (PubChem CID 135143986) has the molecular formula C57H42N2S and a molecular weight of 787.04 g/mol. Its IUPAC name is 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline
• PubChem CID: 135143986
• Molecular Formula: C57H42N2S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.31
• IUPAC Name: 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline
• SMILES: CS1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c21
• InChI: InChI=1S/C57H42N2S/c1-60(2)54-30-14-11-25-49(54)57(48-24-10-13-29-53(48)59-52-28-12-9-21-46(52)47-23-16-26-50(57)55(47)59)51-27-15-22-45(56(51)60)41-33-31-39(32-34-41)40-35-37-44(38-36-40)58(42-17-5-3-6-18-42)43-19-7-4-8-20-43/h3-38H,1-2H3
• InChIKey: OASVGGBMJHFDCX-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline (CID 135143986) is 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline is CS1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c21.

What is the InChIKey of 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline?

The InChIKey is OASVGGBMJHFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2S/c1-60(2)54-30-14-11-25-49(54)57(48-24-10-13-29-53(48)59-52-28-12-9-21-46(52)47-23-16-26-50(57)55(47)59)51-27-15-22-45(56(51)60)41-33-31-39(32-34-41)40-35-37-44(38-36-40)58(42-17-5-3-6-18-42)43-19-7-4-8-20-43/h3-38H,1-2H3.

What are the key properties of 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline?

4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 787.04 g/mol, XLogP of 15.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 135143986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).