2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile

C68H36N6S2 — CID 153462324

About 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile

2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile (PubChem CID 153462324) has the molecular formula C68H36N6S2 and a molecular weight of 1001.21 g/mol. Its IUPAC name is 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462324
• Molecular Formula: C68H36N6S2
• Molecular Weight: 1001.21 g/mol
• Exact Mass: 1000.24
• IUPAC Name: 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc4sc5ccccc5c4cc3c3cccc(-n4c5ccccc5c5ccccc54)c32)c(C#N)cc1-n1c2cc3sc4ccccc4c3cc2c2cccc(-n3c4ccccc4c4ccccc43)c21
• InChI: InChI=1S/C68H36N6S2/c1-70-52-35-59(73-60-36-65-50(44-20-6-12-30-63(44)75-65)33-48(60)46-22-14-28-57(67(46)73)71-53-24-8-2-16-40(53)41-17-3-9-25-54(41)71)39(38-69)32-62(52)74-61-37-66-51(45-21-7-13-31-64(45)76-66)34-49(61)47-23-15-29-58(68(47)74)72-55-26-10-4-18-42(55)43-19-5-11-27-56(43)72/h2-37H
• InChIKey: QGBYWFWZGXSNTD-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.21
LogP ≤ 5	19.23
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 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?

The IUPAC name of 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile (CID 153462324) is 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3cc4sc5ccccc5c4cc3c3cccc(-n4c5ccccc5c5ccccc54)c32)c(C#N)cc1-n1c2cc3sc4ccccc4c3cc2c2cccc(-n3c4ccccc4c4ccccc43)c21.

What is the InChIKey of 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?

The InChIKey is QGBYWFWZGXSNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N6S2/c1-70-52-35-59(73-60-36-65-50(44-20-6-12-30-63(44)75-65)33-48(60)46-22-14-28-57(67(46)73)71-53-24-8-2-16-40(53)41-17-3-9-25-54(41)71)39(38-69)32-62(52)74-61-37-66-51(45-21-7-13-31-64(45)76-66)34-49(61)47-23-15-29-58(68(47)74)72-55-26-10-4-18-42(55)43-19-5-11-27-56(43)72/h2-37H.

What are the key properties of 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?

2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile has a molecular weight of 1001.21 g/mol, XLogP of 19.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).