21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C50H29NO — CID 130394137

About 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 130394137) has the molecular formula C50H29NO and a molecular weight of 659.79 g/mol. Its IUPAC name is 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• PubChem CID: 130394137
• Molecular Formula: C50H29NO
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.22
• IUPAC Name: 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• SMILES: c1cc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3-c3ccccc32)cc(-c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C50H29NO/c1-6-22-42-33(15-1)34-16-2-7-23-43(34)50(42)44-24-8-3-17-35(44)40-28-41-39(29-45(40)50)36-18-4-9-25-46(36)51-48(41)31-14-11-13-30(27-31)32-20-12-21-38-37-19-5-10-26-47(37)52-49(32)38/h1-29H
• InChIKey: DVPXICKIQDXPMR-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The IUPAC name of 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 130394137) is 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

What is the SMILES notation for 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The canonical SMILES for 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is c1cc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3-c3ccccc32)cc(-c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The InChIKey is DVPXICKIQDXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO/c1-6-22-42-33(15-1)34-16-2-7-23-43(34)50(42)44-24-8-3-17-35(44)40-28-41-39(29-45(40)50)36-18-4-9-25-46(36)51-48(41)31-14-11-13-30(27-31)32-20-12-21-38-37-19-5-10-26-47(37)52-49(32)38/h1-29H.

What are the key properties of 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] has a molecular weight of 659.79 g/mol, XLogP of 12.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 130394137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).