N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

C54H38N2O — CID 121275474

About N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 121275474) has the molecular formula C54H38N2O and a molecular weight of 730.91 g/mol. Its IUPAC name is N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
• PubChem CID: 121275474
• Molecular Formula: C54H38N2O
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.30
• IUPAC Name: N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
• SMILES: C1=C(N(c2ccccc2)c2ccccc2)CCc2cc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6)cc5oc43)ccc21
• InChI: InChI=1S/C54H38N2O/c1-5-15-41(16-6-1)55(42-17-7-2-8-18-42)45-29-27-38-33-37(25-26-39(38)34-45)40-28-31-49-51(35-40)47-23-13-14-24-48(47)53-50-32-30-46(36-52(50)57-54(49)53)56(43-19-9-3-10-20-43)44-21-11-4-12-22-44/h1-26,28,30-36H,27,29H2
• InChIKey: YRDAWAPKEUEGEO-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	15.15
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)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The IUPAC name of N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (CID 121275474) is N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

What is the SMILES notation for N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The canonical SMILES for N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is C1=C(N(c2ccccc2)c2ccccc2)CCc2cc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccccc6)cc5oc43)ccc21.

What is the InChIKey of N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The InChIKey is YRDAWAPKEUEGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O/c1-5-15-41(16-6-1)55(42-17-7-2-8-18-42)45-29-27-38-33-37(25-26-39(38)34-45)40-28-31-49-51(35-40)47-23-13-14-24-48(47)53-50-32-30-46(36-52(50)57-54(49)53)56(43-19-9-3-10-20-43)44-21-11-4-12-22-44/h1-26,28,30-36H,27,29H2.

What are the key properties of N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

N,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 730.91 g/mol, XLogP of 15.15, 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)-7,8-dihydronaphthalen-2-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 121275474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).