N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine

C46H32N2O — CID 168855457

About N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine

N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine (PubChem CID 168855457) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
• PubChem CID: 168855457
• Molecular Formula: C46H32N2O
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.25
• IUPAC Name: N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4cccc5c4c3Oc3ccc(N(c4ccccc4)c4ccccc4)cc3-5)cc2)cc1
• InChI: InChI=1S/C46H32N2O/c1-5-15-35(16-6-1)47(36-17-7-2-8-18-36)39-27-24-33(25-28-39)41-30-26-34-14-13-23-42-43-32-40(29-31-44(43)49-46(41)45(34)42)48(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-32H
• InChIKey: LTIKHSZDQAEEIL-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?

The IUPAC name of N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine (CID 168855457) is N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine.

What is the SMILES notation for N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?

The canonical SMILES for N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4cccc5c4c3Oc3ccc(N(c4ccccc4)c4ccccc4)cc3-5)cc2)cc1.

What is the InChIKey of N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?

The InChIKey is LTIKHSZDQAEEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O/c1-5-15-35(16-6-1)47(36-17-7-2-8-18-36)39-27-24-33(25-28-39)41-30-26-34-14-13-23-42-43-32-40(29-31-44(43)49-46(41)45(34)42)48(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-32H.

What are the key properties of N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine?

N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine has a molecular weight of 628.78 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-10-[4-(N-phenylanilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-amine is sourced from PubChem (CID 168855457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).