N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline

C56H37NO — CID 130466802

About N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline

N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline (PubChem CID 130466802) has the molecular formula C56H37NO and a molecular weight of 739.92 g/mol. Its IUPAC name is N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline
• PubChem CID: 130466802
• Molecular Formula: C56H37NO
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.29
• IUPAC Name: N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc(-c4cccc5c4oc4c5ccc5ccc6cc(-c7ccccc7)ccc6c54)cc3)c2)cc1
• InChI: InChI=1S/C56H37NO/c1-5-14-38(15-6-1)43-29-32-50-44(34-43)25-24-42-28-33-53-52-23-13-22-51(55(52)58-56(53)54(42)50)41-26-30-48(31-27-41)57(47-20-11-4-12-21-47)49-36-45(39-16-7-2-8-17-39)35-46(37-49)40-18-9-3-10-19-40/h1-37H
• InChIKey: YJSPEJZKZLXODU-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	16.03
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 N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline?

The IUPAC name of N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline (CID 130466802) is N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline.

What is the SMILES notation for N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline?

The canonical SMILES for N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc(-c4cccc5c4oc4c5ccc5ccc6cc(-c7ccccc7)ccc6c54)cc3)c2)cc1.

What is the InChIKey of N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline?

The InChIKey is YJSPEJZKZLXODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO/c1-5-14-38(15-6-1)43-29-32-50-44(34-43)25-24-42-28-33-53-52-23-13-22-51(55(52)58-56(53)54(42)50)41-26-30-48(31-27-41)57(47-20-11-4-12-21-47)49-36-45(39-16-7-2-8-17-39)35-46(37-49)40-18-9-3-10-19-40/h1-37H.

What are the key properties of N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline?

N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline has a molecular weight of 739.92 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline is sourced from PubChem (CID 130466802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).