N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline

C54H36N2O2 — CID 121261581

About N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline

N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline (PubChem CID 121261581) has the molecular formula C54H36N2O2 and a molecular weight of 749.92 g/mol. Its IUPAC name is N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline
• PubChem CID: 121261581
• Molecular Formula: C54H36N2O2
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.31
• IUPAC Name: N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5ccc6c7c5Oc5ccccc5N7c5ccccc5O6)c4)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C54H36N2O2/c1-3-12-37(13-4-1)39-22-28-44(29-23-39)55(45-30-24-40(25-31-45)38-14-5-2-6-15-38)46-32-26-41(27-33-46)42-16-11-17-43(36-42)47-34-35-52-53-54(47)58-51-21-10-8-19-49(51)56(53)48-18-7-9-20-50(48)57-52/h1-36H/i1D,3D,4D,12D,13D
• InChIKey: LVYCIZHLUAJDOL-ZILYGSRPSA-N
• XLogP: 15.51
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline (CID 121261581) is N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5ccc6c7c5Oc5ccccc5N7c5ccccc5O6)c4)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline?

The InChIKey is LVYCIZHLUAJDOL-ZILYGSRPSA-N. The full InChI is InChI=1S/C54H36N2O2/c1-3-12-37(13-4-1)39-22-28-44(29-23-39)55(45-30-24-40(25-31-45)38-14-5-2-6-15-38)46-32-26-41(27-33-46)42-16-11-17-43(36-42)47-34-35-52-53-54(47)58-51-21-10-8-19-49(51)56(53)48-18-7-9-20-50(48)57-52/h1-36H/i1D,3D,4D,12D,13D.

What are the key properties of N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline?

N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline has a molecular weight of 749.92 g/mol, XLogP of 15.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 121261581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).