6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine

C76H46F2N2O3 — CID 90262538

About 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine

6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (PubChem CID 90262538) has the molecular formula C76H46F2N2O3 and a molecular weight of 1073.21 g/mol. Its IUPAC name is 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• PubChem CID: 90262538
• Molecular Formula: C76H46F2N2O3
• Molecular Weight: 1073.21 g/mol
• Exact Mass: 1072.35
• IUPAC Name: 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• SMILES: Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cccc2c1oc1ccccc12)c1c2ccccc2c(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2c1oc1ccccc12
• InChI: InChI=1S/C76H46F2N2O3/c77-62-45-51(47-23-5-1-6-24-47)43-60(49-27-9-3-10-28-49)70(62)79(64-38-21-36-57-53-31-15-18-40-66(53)81-74(57)64)72-55-33-13-14-34-56(55)73(76-69(72)59-35-17-20-42-68(59)83-76)80(65-39-22-37-58-54-32-16-19-41-67(54)82-75(58)65)71-61(50-29-11-4-12-30-50)44-52(46-63(71)78)48-25-7-2-8-26-48/h1-46H
• InChIKey: SEBHTIFIFMFHSA-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.21
LogP ≤ 5	22.42
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-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The IUPAC name of 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (CID 90262538) is 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

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

The canonical SMILES for 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cccc2c1oc1ccccc12)c1c2ccccc2c(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2c1oc1ccccc12.

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

The InChIKey is SEBHTIFIFMFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46F2N2O3/c77-62-45-51(47-23-5-1-6-24-47)43-60(49-27-9-3-10-28-49)70(62)79(64-38-21-36-57-53-31-15-18-40-66(53)81-74(57)64)72-55-33-13-14-34-56(55)73(76-69(72)59-35-17-20-42-68(59)83-76)80(65-39-22-37-58-54-32-16-19-41-67(54)82-75(58)65)71-61(50-29-11-4-12-30-50)44-52(46-63(71)78)48-25-7-2-8-26-48/h1-46H.

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

6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine has a molecular weight of 1073.21 g/mol, XLogP of 22.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is sourced from PubChem (CID 90262538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).