4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline

C55H37N3 — CID 129122646

About 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline

4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 129122646) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 129122646
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-n4c5ccccc5c5c6c(ccc54)c(-c4ccccc4)nc4ccccc46)cc3)cc2)cc1
• InChI: InChI=1S/C55H37N3/c1-4-14-38(15-5-1)40-24-28-43(29-25-40)57(44-30-26-41(27-31-44)39-16-6-2-7-17-39)45-32-34-46(35-33-45)58-51-23-13-11-21-48(51)54-52(58)37-36-49-53(54)47-20-10-12-22-50(47)56-55(49)42-18-8-3-9-19-42/h1-37H
• InChIKey: CIFHAXLKRYECJB-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 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 129122646) is 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-n4c5ccccc5c5c6c(ccc54)c(-c4ccccc4)nc4ccccc46)cc3)cc2)cc1.

What is the InChIKey of 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

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

What are the key properties of 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline?

4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-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 4-phenyl-N-[4-(14-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-9-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 129122646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).