2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C43H25N3 — CID 90246647

About 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 90246647) has the molecular formula C43H25N3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 90246647
• Molecular Formula: C43H25N3
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C43H25N3/c1-3-13-33-29(10-1)30-22-20-28(37-23-21-27-19-18-26-9-8-24-44-40(26)41(27)45-37)25-36(30)43(33)34-14-4-6-17-39(34)46-38-16-5-2-11-31(38)32-12-7-15-35(43)42(32)46/h1-25H
• InChIKey: XMYOGQRTNWYYKW-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	10.22
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-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 90246647) is 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc2c(c1)-c1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is XMYOGQRTNWYYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3/c1-3-13-33-29(10-1)30-22-20-28(37-23-21-27-19-18-26-9-8-24-44-40(26)41(27)45-37)25-36(30)43(33)34-14-4-6-17-39(34)46-38-16-5-2-11-31(38)32-12-7-15-35(43)42(32)46/h1-25H.

What are the key properties of 2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

2'-(1,10-phenanthrolin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 583.69 g/mol, XLogP of 10.22, 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-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 90246647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).