21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C68H41N3 — CID 146408753

About 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 146408753) has the molecular formula C68H41N3 and a molecular weight of 900.10 g/mol. Its IUPAC name is 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 146408753
• Molecular Formula: C68H41N3
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.33
• IUPAC Name: 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc7c8ccc(-c9ccnc%10c9ccc9cccnc9%10)cc8c8ccccc8c7c6)c5)nc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C68H41N3/c1-3-18-47(19-4-1)68(48-20-5-2-6-21-48)62-26-11-9-24-54(62)60-40-61-59(41-63(60)68)55-25-10-12-27-64(55)71-65(61)46-16-13-15-43(37-46)44-29-31-52-53-32-30-45(39-58(53)51-23-8-7-22-50(51)57(52)38-44)49-34-36-70-67-56(49)33-28-42-17-14-35-69-66(42)67/h1-41H
• InChIKey: GIXNVUAPSBUJOX-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.10
LogP ≤ 5	17.31
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 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 146408753) is 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5cccc(-c6ccc7c8ccc(-c9ccnc%10c9ccc9cccnc9%10)cc8c8ccccc8c7c6)c5)nc5ccccc5c4cc32)cc1.

What is the InChIKey of 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is GIXNVUAPSBUJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N3/c1-3-18-47(19-4-1)68(48-20-5-2-6-21-48)62-26-11-9-24-54(62)60-40-61-59(41-63(60)68)55-25-10-12-27-64(55)71-65(61)46-16-13-15-43(37-46)44-29-31-52-53-32-30-45(39-58(53)51-23-8-7-22-50(51)57(52)38-44)49-34-36-70-67-56(49)33-28-42-17-14-35-69-66(42)67/h1-41H.

What are the key properties of 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 900.10 g/mol, XLogP of 17.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 146408753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).