22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C50H31N3 — CID 146230893

About 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 146230893) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 146230893
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: C1=CCc2c(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)c3)ccc(-c3cc4cccnc4c4ncccc34)c2C=C1
• InChI: InChI=1S/C50H31N3/c1-2-16-35-34(25-26-39(36(35)17-3-1)44-30-33-15-11-27-51-49(33)50-42(44)23-12-28-52-50)31-13-10-14-32(29-31)48-47-41-21-7-5-19-38(41)37-18-4-6-20-40(37)46(47)43-22-8-9-24-45(43)53-48/h1-15,17-30H,16H2
• InChIKey: IGLSUAXAPQFLAX-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	12.92
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 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 146230893) is 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is C1=CCc2c(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)c3)ccc(-c3cc4cccnc4c4ncccc34)c2C=C1.

What is the InChIKey of 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is IGLSUAXAPQFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-2-16-35-34(25-26-39(36(35)17-3-1)44-30-33-15-11-27-51-49(33)50-42(44)23-12-28-52-50)31-13-10-14-32(29-31)48-47-41-21-7-5-19-38(41)37-18-4-6-20-40(37)46(47)43-22-8-9-24-45(43)53-48/h1-15,17-30H,16H2.

What are the key properties of 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 673.82 g/mol, XLogP of 12.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[4-(1,10-phenanthrolin-5-yl)-9H-benzo[7]annulen-1-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 146230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).