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

C67H34N6S3 — CID 166057136

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

2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile (PubChem CID 166057136) has the molecular formula C67H34N6S3 and a molecular weight of 1019.25 g/mol. Its IUPAC name is 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile
• PubChem CID: 166057136
• Molecular Formula: C67H34N6S3
• Molecular Weight: 1019.25 g/mol
• Exact Mass: 1018.20
• IUPAC Name: 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2cccnc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C67H34N6S3/c1-69-58-57(37-15-14-34-70-36-37)64(73-53-24-10-4-18-40(53)46-30-33-49-43-21-7-13-27-56(43)76-67(49)63(46)73)60(72-52-23-9-3-17-39(52)45-29-32-48-42-20-6-12-26-55(42)75-66(48)62(45)72)50(35-68)59(58)71-51-22-8-2-16-38(51)44-28-31-47-41-19-5-11-25-54(41)74-65(47)61(44)71/h2-34,36H
• InChIKey: ZCDJORIRFJLZSY-UHFFFAOYSA-N
• XLogP: 19.57
• TPSA: 55.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.25
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile (CID 166057136) is 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile.

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

The canonical SMILES for 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile is [C-]#[N+]c1c(-c2cccnc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.

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

The InChIKey is ZCDJORIRFJLZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H34N6S3/c1-69-58-57(37-15-14-34-70-36-37)64(73-53-24-10-4-18-40(53)46-30-33-49-43-21-7-13-27-56(43)76-67(49)63(46)73)60(72-52-23-9-3-17-39(52)45-29-32-48-42-20-6-12-26-55(42)75-66(48)62(45)72)50(35-68)59(58)71-51-22-8-2-16-38(51)44-28-31-47-41-19-5-11-25-54(41)74-65(47)61(44)71/h2-34,36H.

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

2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile has a molecular weight of 1019.25 g/mol, XLogP of 19.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-4-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 166057136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).