11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine

C50H33NO — CID 166569969

About 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine

11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine (PubChem CID 166569969) has the molecular formula C50H33NO and a molecular weight of 663.82 g/mol. Its IUPAC name is 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine.

Molecular Properties

• Compound Name: 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine
• PubChem CID: 166569969
• Molecular Formula: C50H33NO
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.26
• IUPAC Name: 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c3cc(-c3ccccc3)c3oc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C50H33NO/c1-4-14-34(15-5-1)36-24-28-40(29-25-36)51(41-30-26-37(27-31-41)35-16-6-2-7-17-35)46-32-39-20-10-11-21-42(39)48-45(46)33-44(38-18-8-3-9-19-38)50-49(48)43-22-12-13-23-47(43)52-50/h1-33H
• InChIKey: UUCAFIVLQKKHNV-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	14.36
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 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine?

The IUPAC name of 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine (CID 166569969) is 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine.

What is the SMILES notation for 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine?

The canonical SMILES for 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4ccccc4c4c3cc(-c3ccccc3)c3oc5ccccc5c34)cc2)cc1.

What is the InChIKey of 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine?

The InChIKey is UUCAFIVLQKKHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO/c1-4-14-34(15-5-1)36-24-28-40(29-25-36)51(41-30-26-37(27-31-41)35-16-6-2-7-17-35)46-32-39-20-10-11-21-42(39)48-45(46)33-44(38-18-8-3-9-19-38)50-49(48)43-22-12-13-23-47(43)52-50/h1-33H.

What are the key properties of 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine?

11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine has a molecular weight of 663.82 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-N,N-bis(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-14-amine is sourced from PubChem (CID 166569969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).