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

C54H28N6S2 — CID 166057188

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

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile (PubChem CID 166057188) has the molecular formula C54H28N6S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile.

Molecular Properties

• Compound Name: 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
• PubChem CID: 166057188
• Molecular Formula: C54H28N6S2
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.18
• IUPAC Name: 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-c2cccnc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1cccnc1
• InChI: InChI=1S/C54H28N6S2/c1-56-48-41(28-55)46(31-12-10-26-57-29-31)51(59-42-18-6-2-14-33(42)37-22-24-39-35-16-4-8-20-44(35)61-53(39)49(37)59)52(47(48)32-13-11-27-58-30-32)60-43-19-7-3-15-34(43)38-23-25-40-36-17-5-9-21-45(36)62-54(40)50(38)60/h2-27,29-30H
• InChIKey: MQXJKKIYEDWERN-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 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile?

The IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile (CID 166057188) is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile.

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

The canonical SMILES for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile is [C-]#[N+]c1c(C#N)c(-c2cccnc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1cccnc1.

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

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

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

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-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 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile is sourced from PubChem (CID 166057188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).