3'-(3-quinoxalin-2-ylphenyl)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]

C45H27N3 — CID 146495002

About 3'-(3-quinoxalin-2-ylphenyl)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]

3'-(3-quinoxalin-2-ylphenyl)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 146495002) has the molecular formula C45H27N3 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3'-(3-quinoxalin-2-ylphenyl)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: 3'-(3-quinoxalin-2-ylphenyl)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: 146495002
• Molecular Formula: C45H27N3
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.22
• IUPAC Name: 3'-(3-quinoxalin-2-ylphenyl)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: c1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc(-c2cnc3ccccc3n2)c1
• InChI: InChI=1S/C45H27N3/c1-3-16-35-31(13-1)34-26-29(28-11-9-12-30(25-28)41-27-46-39-19-5-6-20-40(39)47-41)23-24-36(34)45(35)37-17-4-8-22-43(37)48-42-21-7-2-14-32(42)33-15-10-18-38(45)44(33)48/h1-27H
• InChIKey: BRTUFQXMGFEGLF-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3'-(3-quinoxalin-2-ylphenyl)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 3'-(3-quinoxalin-2-ylphenyl)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 146495002) is 3'-(3-quinoxalin-2-ylphenyl)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 3'-(3-quinoxalin-2-ylphenyl)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 3'-(3-quinoxalin-2-ylphenyl)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 c1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc(-c2cnc3ccccc3n2)c1.

What is the InChIKey of 3'-(3-quinoxalin-2-ylphenyl)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 BRTUFQXMGFEGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3/c1-3-16-35-31(13-1)34-26-29(28-11-9-12-30(25-28)41-27-46-39-19-5-6-20-40(39)47-41)23-24-36(34)45(35)37-17-4-8-22-43(37)48-42-21-7-2-14-32(42)33-15-10-18-38(45)44(33)48/h1-27H.

What are the key properties of 3'-(3-quinoxalin-2-ylphenyl)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]?

3'-(3-quinoxalin-2-ylphenyl)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 609.73 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3-quinoxalin-2-ylphenyl)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 146495002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).