9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C54H34N2 — CID 126731378

About 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 126731378) has the molecular formula C54H34N2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 126731378
• Molecular Formula: C54H34N2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.27
• IUPAC Name: 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5ccc43)c2)cc1
• InChI: InChI=1S/C54H34N2/c1-3-15-35(16-4-1)37-31-38(36-17-5-2-6-18-36)33-40(32-37)56-50-26-14-12-24-47(50)54-52(56)30-29-51-53(54)46-23-11-13-25-49(46)55(51)39-27-28-45-43-21-8-7-19-41(43)42-20-9-10-22-44(42)48(45)34-39/h1-34H
• InChIKey: MCXNASJPLULNGZ-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 126731378) is 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc7c8ccccc8c8ccccc8c7c6)c5ccc43)c2)cc1.

What is the InChIKey of 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is MCXNASJPLULNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2/c1-3-15-35(16-4-1)37-31-38(36-17-5-2-6-18-36)33-40(32-37)56-50-26-14-12-24-47(50)54-52(56)30-29-51-53(54)46-23-11-13-25-49(46)55(51)39-27-28-45-43-21-8-7-19-41(43)42-20-9-10-22-44(42)48(45)34-39/h1-34H.

What are the key properties of 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 710.88 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 126731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).