9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C50H32N2 — CID 170927996

About 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 170927996) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 170927996
• Molecular Formula: C50H32N2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.26
• IUPAC Name: 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3ccc4c5c6c7ccccc7n(-c7ccc8ccccc8c7)c6ccc5n(-c5ccc6ccccc6c5)c4c3)c2)cc1
• InChI: InChI=1S/C50H32N2/c1-2-11-33(12-3-1)36-17-10-18-37(29-36)40-23-26-44-48(32-40)52(42-25-22-35-14-5-7-16-39(35)31-42)47-28-27-46-49(50(44)47)43-19-8-9-20-45(43)51(46)41-24-21-34-13-4-6-15-38(34)30-41/h1-32H
• InChIKey: QUYQMNWJXQXPSC-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 170927996) is 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2cccc(-c3ccc4c5c6c7ccccc7n(-c7ccc8ccccc8c7)c6ccc5n(-c5ccc6ccccc6c5)c4c3)c2)cc1.

What is the InChIKey of 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is QUYQMNWJXQXPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-2-11-33(12-3-1)36-17-10-18-37(29-36)40-23-26-44-48(32-40)52(42-25-22-35-14-5-7-16-39(35)31-42)47-28-27-46-49(50(44)47)43-19-8-9-20-45(43)51(46)41-24-21-34-13-4-6-15-38(34)30-41/h1-32H.

What are the key properties of 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 660.82 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 170927996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).