4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile

C54H30N4O2S — CID 123395631

About 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile

4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile (PubChem CID 123395631) has the molecular formula C54H30N4O2S and a molecular weight of 798.93 g/mol. Its IUPAC name is 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile
• PubChem CID: 123395631
• Molecular Formula: C54H30N4O2S
• Molecular Weight: 798.93 g/mol
• Exact Mass: 798.21
• IUPAC Name: 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc3sc4cc(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c2)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C54H30N4O2S/c1-56-34-22-26-35(27-23-34)57(45-16-8-14-42-39-11-4-6-18-48(39)59-53(42)45)37-28-29-50-44(30-37)52-41-13-3-2-10-38(41)47(31-51(52)61-50)58(36-24-20-33(32-55)21-25-36)46-17-9-15-43-40-12-5-7-19-49(40)60-54(43)46/h2-31H
• InChIKey: ZKFCMLRCAOHOQA-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 60.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.93
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile?

The IUPAC name of 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile (CID 123395631) is 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile.

What is the SMILES notation for 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile?

The canonical SMILES for 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc3sc4cc(N(c5ccc(C#N)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c2)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile?

The InChIKey is ZKFCMLRCAOHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2S/c1-56-34-22-26-35(27-23-34)57(45-16-8-14-42-39-11-4-6-18-48(39)59-53(42)45)37-28-29-50-44(30-37)52-41-13-3-2-10-38(41)47(31-51(52)61-50)58(36-24-20-33(32-55)21-25-36)46-17-9-15-43-40-12-5-7-19-49(40)60-54(43)46/h2-31H.

What are the key properties of 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile?

4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile has a molecular weight of 798.93 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile is sourced from PubChem (CID 123395631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).