6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine

C62H46F2N2O3 — CID 90262625

About 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine

6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (PubChem CID 90262625) has the molecular formula C62H46F2N2O3 and a molecular weight of 905.06 g/mol. Its IUPAC name is 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• PubChem CID: 90262625
• Molecular Formula: C62H46F2N2O3
• Molecular Weight: 905.06 g/mol
• Exact Mass: 904.35
• IUPAC Name: 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• SMILES: Fc1ccc(N(c2cccc3c2oc2c(C4CCCC4)cccc23)c2c3ccccc3c(N(c3ccc(F)cc3)c3cccc4c3oc3c(C5CCCC5)cccc34)c3c2oc2ccccc23)cc1
• InChI: InChI=1S/C62H46F2N2O3/c63-39-29-33-41(34-30-39)65(52-26-11-24-49-47-22-9-20-43(37-13-1-2-14-37)58(47)68-60(49)52)56-45-17-5-6-18-46(45)57(62-55(56)51-19-7-8-28-54(51)67-62)66(42-35-31-40(64)32-36-42)53-27-12-25-50-48-23-10-21-44(38-15-3-4-16-38)59(48)69-61(50)53/h5-12,17-38H,1-4,13-16H2
• InChIKey: JPCLYSPFOZEJBK-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.06
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The IUPAC name of 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (CID 90262625) is 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

What is the SMILES notation for 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The canonical SMILES for 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is Fc1ccc(N(c2cccc3c2oc2c(C4CCCC4)cccc23)c2c3ccccc3c(N(c3ccc(F)cc3)c3cccc4c3oc3c(C5CCCC5)cccc34)c3c2oc2ccccc23)cc1.

What is the InChIKey of 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The InChIKey is JPCLYSPFOZEJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F2N2O3/c63-39-29-33-41(34-30-39)65(52-26-11-24-49-47-22-9-20-43(37-13-1-2-14-37)58(47)68-60(49)52)56-45-17-5-6-18-46(45)57(62-55(56)51-19-7-8-28-54(51)67-62)66(42-35-31-40(64)32-36-42)53-27-12-25-50-48-23-10-21-44(38-15-3-4-16-38)59(48)69-61(50)53/h5-12,17-38H,1-4,13-16H2.

What are the key properties of 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine has a molecular weight of 905.06 g/mol, XLogP of 19.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,11-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N,11-N-bis(4-fluorophenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is sourced from PubChem (CID 90262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).