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

C64H40N2O2S — CID 130387492

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

6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine (PubChem CID 130387492) has the molecular formula C64H40N2O2S and a molecular weight of 901.10 g/mol. Its IUPAC name is 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine
• PubChem CID: 130387492
• Molecular Formula: C64H40N2O2S
• Molecular Weight: 901.10 g/mol
• Exact Mass: 900.28
• IUPAC Name: 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine
• SMILES: c1ccc(-c2ccccc2N(c2cccc3c2oc2ccccc23)c2c3ccccc3c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)c3c2sc2ccccc23)cc1
• InChI: InChI=1S/C64H40N2O2S/c1-3-21-41(22-4-1)43-25-9-14-34-52(43)65(54-36-19-32-49-45-27-11-16-38-56(45)67-62(49)54)60-47-29-7-8-30-48(47)61(64-59(60)51-31-13-18-40-58(51)69-64)66(53-35-15-10-26-44(53)42-23-5-2-6-24-42)55-37-20-33-50-46-28-12-17-39-57(46)68-63(50)55/h1-40H
• InChIKey: IRMXUPKYNCIZPB-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.10
LogP ≤ 5	19.28
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-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine?

The IUPAC name of 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine (CID 130387492) is 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine.

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

The canonical SMILES for 6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine is c1ccc(-c2ccccc2N(c2cccc3c2oc2ccccc23)c2c3ccccc3c(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3ccccc34)c3c2sc2ccccc23)cc1.

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

The InChIKey is IRMXUPKYNCIZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O2S/c1-3-21-41(22-4-1)43-25-9-14-34-52(43)65(54-36-19-32-49-45-27-11-16-38-56(45)67-62(49)54)60-47-29-7-8-30-48(47)61(64-59(60)51-31-13-18-40-58(51)69-64)66(53-35-15-10-26-44(53)42-23-5-2-6-24-42)55-37-20-33-50-46-28-12-17-39-57(46)68-63(50)55/h1-40H.

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

6-N,11-N-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine has a molecular weight of 901.10 g/mol, XLogP of 19.28, 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-di(dibenzofuran-4-yl)-6-N,11-N-bis(2-phenylphenyl)naphtho[3,2-b][1]benzothiole-6,11-diamine is sourced from PubChem (CID 130387492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).