3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline

C55H37N3 — CID 129123840

About 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline

3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline (PubChem CID 129123840) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline
• PubChem CID: 129123840
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C55H37N3/c1-4-16-38(17-5-1)41-20-14-24-45(36-41)57(46-25-15-21-42(37-46)39-18-6-2-7-19-39)44-32-30-40(31-33-44)55-49-34-35-52-54(53(49)47-26-10-12-28-50(47)56-55)48-27-11-13-29-51(48)58(52)43-22-8-3-9-23-43/h1-37H
• InChIKey: NJYLVYFHNMVVFN-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline?

The IUPAC name of 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline (CID 129123840) is 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline.

What is the SMILES notation for 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline?

The canonical SMILES for 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline?

The InChIKey is NJYLVYFHNMVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-4-16-38(17-5-1)41-20-14-24-45(36-41)57(46-25-15-21-42(37-46)39-18-6-2-7-19-39)44-32-30-40(31-33-44)55-49-34-35-52-54(53(49)47-26-10-12-28-50(47)56-55)48-27-11-13-29-51(48)58(52)43-22-8-3-9-23-43/h1-37H.

What are the key properties of 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline?

3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline has a molecular weight of 739.92 g/mol, XLogP of 14.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 129123840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).