N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline

C54H33NO2 — CID 170535871

About N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline

N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline (PubChem CID 170535871) has the molecular formula C54H33NO2 and a molecular weight of 727.86 g/mol. Its IUPAC name is N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline
• PubChem CID: 170535871
• Molecular Formula: C54H33NO2
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.25
• IUPAC Name: N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1
• InChI: InChI=1S/C54H33NO2/c1-3-13-37(14-4-1)55(38-15-5-2-6-16-38)39-26-23-34(24-27-39)46-32-36(33-48-53-51(57-54(46)48)30-29-50-52(53)45-21-11-12-22-49(45)56-50)35-25-28-44-42-19-8-7-17-40(42)41-18-9-10-20-43(41)47(44)31-35/h1-33H
• InChIKey: KJLFRBQZMBBWCE-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	15.75
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-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline?

The IUPAC name of N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline (CID 170535871) is N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline.

What is the SMILES notation for N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline?

The canonical SMILES for N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline?

The InChIKey is KJLFRBQZMBBWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NO2/c1-3-13-37(14-4-1)55(38-15-5-2-6-16-38)39-26-23-34(24-27-39)46-32-36(33-48-53-51(57-54(46)48)30-29-50-52(53)45-21-11-12-22-49(45)56-50)35-25-28-44-42-19-8-7-17-40(42)41-18-9-10-20-43(41)47(44)31-35/h1-33H.

What are the key properties of N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline?

N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline has a molecular weight of 727.86 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-(5-triphenylen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)aniline is sourced from PubChem (CID 170535871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).