4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile

C68H34N4O2S2 — CID 167209249

About 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 167209249) has the molecular formula C68H34N4O2S2 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
• PubChem CID: 167209249
• Molecular Formula: C68H34N4O2S2
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.21
• IUPAC Name: 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
• SMILES: N#Cc1c(C#N)c(-c2cccc3c2oc2ccccc23)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C68H34N4O2S2/c69-35-51-52(36-70)60(50-24-14-22-46-40-18-4-10-28-56(40)74-66(46)50)64(72-54-26-8-2-16-38(54)44-32-34-48-42-20-6-12-30-58(42)76-68(48)62(44)72)63(59(51)49-23-13-21-45-39-17-3-9-27-55(39)73-65(45)49)71-53-25-7-1-15-37(53)43-31-33-47-41-19-5-11-29-57(41)75-67(47)61(43)71/h1-34H
• InChIKey: UYOVBIVFKHILLZ-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 83.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile?

The IUPAC name of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile (CID 167209249) is 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile?

The canonical SMILES for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-c2cccc3c2oc2ccccc23)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1cccc2c1oc1ccccc12.

What is the InChIKey of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile?

The InChIKey is UYOVBIVFKHILLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O2S2/c69-35-51-52(36-70)60(50-24-14-22-46-40-18-4-10-28-56(40)74-66(46)50)64(72-54-26-8-2-16-38(54)44-32-34-48-42-20-6-12-30-58(42)76-68(48)62(44)72)63(59(51)49-23-13-21-45-39-17-3-9-27-55(39)73-65(45)49)71-53-25-7-1-15-37(53)43-31-33-47-41-19-5-11-29-57(41)75-67(47)61(43)71/h1-34H.

What are the key properties of 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile?

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 1003.18 g/mol, XLogP of 19.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167209249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).