14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C56H35N3 — CID 129124156

About 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129124156) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129124156
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c(-c2cccc(-c3ccc(-c5ccc6ccc7cccnc7c6n5)cc3)c2)nc2ccccc24)cc1
• InChI: InChI=1S/C56H35N3/c1-3-16-42(17-4-1)56(43-18-5-2-6-19-43)49-22-9-7-20-44(49)47-34-46-45-21-8-10-23-52(45)59-53(48(46)35-50(47)56)41-14-11-13-40(33-41)36-24-26-37(27-25-36)51-31-30-39-29-28-38-15-12-32-57-54(38)55(39)58-51/h1-35H
• InChIKey: LMCLUOXGOXNHDM-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	13.85
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 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129124156) is 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c(-c2cccc(-c3ccc(-c5ccc6ccc7cccnc7c6n5)cc3)c2)nc2ccccc24)cc1.

What is the InChIKey of 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is LMCLUOXGOXNHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-3-16-42(17-4-1)56(43-18-5-2-6-19-43)49-22-9-7-20-44(49)47-34-46-45-21-8-10-23-52(45)59-53(48(46)35-50(47)56)41-14-11-13-40(33-41)36-24-26-37(27-25-36)51-31-30-39-29-28-38-15-12-32-57-54(38)55(39)58-51/h1-35H.

What are the key properties of 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 749.92 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129124156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).