2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile

C54H28N6S2 — CID 164819630

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile (PubChem CID 164819630) has the molecular formula C54H28N6S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
• PubChem CID: 164819630
• Molecular Formula: C54H28N6S2
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.18
• IUPAC Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccn2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccn1
• InChI: InChI=1S/C54H28N6S2/c1-56-48-46(40-18-10-12-28-57-40)49(59-42-20-6-2-14-31(42)35-24-26-37-33-16-4-8-22-44(33)61-53(37)51(35)59)39(30-55)50(47(48)41-19-11-13-29-58-41)60-43-21-7-3-15-32(43)36-25-27-38-34-17-5-9-23-45(34)62-54(38)52(36)60/h2-29H
• InChIKey: ZBLLQELYYYQKBZ-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 63.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile?

The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile (CID 164819630) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile.

What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile?

The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile is [C-]#[N+]c1c(-c2ccccn2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccccn1.

What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile?

The InChIKey is ZBLLQELYYYQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6S2/c1-56-48-46(40-18-10-12-28-57-40)49(59-42-20-6-2-14-31(42)35-24-26-37-33-16-4-8-22-44(33)61-53(37)51(35)59)39(30-55)50(47(48)41-19-11-13-29-58-41)60-43-21-7-3-15-32(43)36-25-27-38-34-17-5-9-23-45(34)62-54(38)52(36)60/h2-29H.

What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile?

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile has a molecular weight of 824.99 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-3,5-dipyridin-2-ylbenzonitrile is sourced from PubChem (CID 164819630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).