2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C44H25N3 — CID 121308429

About 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 121308429) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• PubChem CID: 121308429
• Molecular Formula: C44H25N3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccc(-c3cc4cccnc4c4ncccc34)cc1C21c2ccccc2-c2nc3c(ccc4ccccc43)cc21
• InChI: InChI=1S/C44H25N3/c1-2-11-30-26(9-1)17-18-29-25-39-42(47-40(29)30)34-13-4-6-16-37(34)44(39)36-15-5-3-12-31(36)32-20-19-27(24-38(32)44)35-23-28-10-7-21-45-41(28)43-33(35)14-8-22-46-43/h1-25H
• InChIKey: ATCVZNMHCCJYCR-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	10.49
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 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The IUPAC name of 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 121308429) is 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

What is the SMILES notation for 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The canonical SMILES for 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is c1ccc2c(c1)-c1ccc(-c3cc4cccnc4c4ncccc34)cc1C21c2ccccc2-c2nc3c(ccc4ccccc43)cc21.

What is the InChIKey of 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The InChIKey is ATCVZNMHCCJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c1-2-11-30-26(9-1)17-18-29-25-39-42(47-40(29)30)34-13-4-6-16-37(34)44(39)36-15-5-3-12-31(36)32-20-19-27(24-38(32)44)35-23-28-10-7-21-45-41(28)43-33(35)14-8-22-46-43/h1-25H.

What are the key properties of 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] has a molecular weight of 595.71 g/mol, XLogP of 10.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 121308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).