N,N-bis(4-phenylphenyl)spiro[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'-amine

C55H36N2S — CID 135140219

About N,N-bis(4-phenylphenyl)spiro[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'-amine

N,N-bis(4-phenylphenyl)spiro[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'-amine (PubChem CID 135140219) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)spiro[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'-amine.

Molecular Properties

• Compound Name: N,N-bis(4-phenylphenyl)spiro[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'-amine
• PubChem CID: 135140219
• Molecular Formula: C55H36N2S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.26
• IUPAC Name: N,N-bis(4-phenylphenyl)spiro[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'-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C55H36N2S/c1-3-15-37(16-4-1)39-29-33-41(34-30-39)56(42-35-31-40(32-36-42)38-17-5-2-6-18-38)51-27-14-24-48-54(51)58-52-28-12-9-22-46(52)55(48)45-21-8-11-26-50(45)57-49-25-10-7-19-43(49)44-20-13-23-47(55)53(44)57/h1-36H
• InChIKey: YOSJXRGZJSQDOJ-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)spiro[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'-amine?

The IUPAC name of N,N-bis(4-phenylphenyl)spiro[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'-amine (CID 135140219) is N,N-bis(4-phenylphenyl)spiro[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'-amine.

What is the SMILES notation for N,N-bis(4-phenylphenyl)spiro[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'-amine?

The canonical SMILES for N,N-bis(4-phenylphenyl)spiro[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'-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Sc3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)cc2)cc1.

What is the InChIKey of N,N-bis(4-phenylphenyl)spiro[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'-amine?

The InChIKey is YOSJXRGZJSQDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S/c1-3-15-37(16-4-1)39-29-33-41(34-30-39)56(42-35-31-40(32-36-42)38-17-5-2-6-18-38)51-27-14-24-48-54(51)58-52-28-12-9-22-46(52)55(48)45-21-8-11-26-50(45)57-49-25-10-7-19-43(49)44-20-13-23-47(55)53(44)57/h1-36H.

What are the key properties of N,N-bis(4-phenylphenyl)spiro[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'-amine?

N,N-bis(4-phenylphenyl)spiro[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'-amine has a molecular weight of 756.97 g/mol, XLogP of 14.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-phenylphenyl)spiro[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'-amine is sourced from PubChem (CID 135140219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).