3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

C54H31N5S — CID 155656610

About 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656610) has the molecular formula C54H31N5S and a molecular weight of 781.94 g/mol. Its IUPAC name is 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 155656610
• Molecular Formula: C54H31N5S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.23
• IUPAC Name: 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C54H31N5S/c1-56-40-21-13-20-38(29-40)45-31-39(47-32-46(35-15-4-2-5-16-35)57-54(58-47)36-17-6-3-7-18-36)30-44(37-19-12-14-34(28-37)33-55)52(45)59-48-24-10-8-23-43(48)51-49(59)27-26-42-41-22-9-11-25-50(41)60-53(42)51/h2-32H
• InChIKey: QLLIJRAHCZQTTC-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 58.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 155656610) is 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.

What is the InChIKey of 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?

The InChIKey is QLLIJRAHCZQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5S/c1-56-40-21-13-20-38(29-40)45-31-39(47-32-46(35-15-4-2-5-16-35)57-54(58-47)36-17-6-3-7-18-36)30-44(37-19-12-14-34(28-37)33-55)52(45)59-48-24-10-8-23-43(48)51-49(59)27-26-42-41-22-9-11-25-50(41)60-53(42)51/h2-32H.

What are the key properties of 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?

3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 781.94 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).