3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline

C56H37NS — CID 130466870

About 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline

3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline (PubChem CID 130466870) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline
• PubChem CID: 130466870
• Molecular Formula: C56H37NS
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.26
• IUPAC Name: 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c5ccc5ccc6ccccc6c54)cc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C56H37NS/c1-4-13-38(14-5-1)41-25-30-47(31-26-41)57(49-36-45(39-15-6-2-7-16-39)35-46(37-49)40-17-8-3-9-18-40)48-32-27-43(28-33-48)51-21-12-22-52-53-34-29-44-24-23-42-19-10-11-20-50(42)54(44)56(53)58-55(51)52/h1-37H
• InChIKey: BVOAJIJDJCFHTR-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline?

The IUPAC name of 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline (CID 130466870) is 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline.

What is the SMILES notation for 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline?

The canonical SMILES for 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c5ccc5ccc6ccccc6c54)cc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline?

The InChIKey is BVOAJIJDJCFHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-4-13-38(14-5-1)41-25-30-47(31-26-41)57(49-36-45(39-15-6-2-7-16-39)35-46(37-49)40-17-8-3-9-18-40)48-32-27-43(28-33-48)51-21-12-22-52-53-34-29-44-24-23-42-19-10-11-20-50(42)54(44)56(53)58-55(51)52/h1-37H.

What are the key properties of 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline?

3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline has a molecular weight of 755.99 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline is sourced from PubChem (CID 130466870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).