N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine

C54H36N2O — CID 121295957

About N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine

N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine (PubChem CID 121295957) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
• PubChem CID: 121295957
• Molecular Formula: C54H36N2O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.28
• IUPAC Name: N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3cc(-c4ccc5c(c4)Oc4cccc6c4c-5cc4ccc(N(c5ccccc5)c5ccccc5)cc46)ccc3c2)cc1
• InChI: InChI=1S/C54H36N2O/c1-5-14-42(15-6-1)55(43-16-7-2-8-17-43)46-29-26-38-32-37(24-25-39(38)33-46)40-28-31-48-51-34-41-27-30-47(56(44-18-9-3-10-19-44)45-20-11-4-12-21-45)36-50(41)49-22-13-23-52(54(49)51)57-53(48)35-40/h1-36H
• InChIKey: CIIPEQFMSNVCBI-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	15.53
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 N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine?

The IUPAC name of N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine (CID 121295957) is N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine.

What is the SMILES notation for N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine?

The canonical SMILES for N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine is c1ccc(N(c2ccccc2)c2ccc3cc(-c4ccc5c(c4)Oc4cccc6c4c-5cc4ccc(N(c5ccccc5)c5ccccc5)cc46)ccc3c2)cc1.

What is the InChIKey of N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine?

The InChIKey is CIIPEQFMSNVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O/c1-5-14-42(15-6-1)55(43-16-7-2-8-17-43)46-29-26-38-32-37(24-25-39(38)33-46)40-28-31-48-51-34-41-27-30-47(56(44-18-9-3-10-19-44)45-20-11-4-12-21-45)36-50(41)49-22-13-23-52(54(49)51)57-53(48)35-40/h1-36H.

What are the key properties of N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine?

N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine has a molecular weight of 728.90 g/mol, XLogP of 15.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-5-[6-(N-phenylanilino)naphthalen-2-yl]-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine is sourced from PubChem (CID 121295957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).