2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile

C68H34N4O2S2 — CID 164819737

About 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile

2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile (PubChem CID 164819737) has the molecular formula C68H34N4O2S2 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile
• PubChem CID: 164819737
• Molecular Formula: C68H34N4O2S2
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.21
• IUPAC Name: 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-c2cccc3oc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
• InChI: InChI=1S/C68H34N4O2S2/c1-70-66-64(43-22-14-28-56-62(43)41-20-4-10-26-54(41)73-56)49(36-69)67(71-50-24-8-2-16-37(50)45-32-47-39-18-6-12-30-58(39)75-60(47)34-52(45)71)65(44-23-15-29-57-63(44)42-21-5-11-27-55(42)74-57)68(66)72-51-25-9-3-17-38(51)46-33-48-40-19-7-13-31-59(40)76-61(48)35-53(46)72/h2-35H
• InChIKey: QXWFZTYPBMTGSH-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 64.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	20.17
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 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile (CID 164819737) is 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-c2cccc3oc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.

What is the InChIKey of 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile?

The InChIKey is QXWFZTYPBMTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O2S2/c1-70-66-64(43-22-14-28-56-62(43)41-20-4-10-26-54(41)73-56)49(36-69)67(71-50-24-8-2-16-37(50)45-32-47-39-18-6-12-30-58(39)75-60(47)34-52(45)71)65(44-23-15-29-57-63(44)42-21-5-11-27-55(42)74-57)68(66)72-51-25-9-3-17-38(51)46-33-48-40-19-7-13-31-59(40)76-61(48)35-53(46)72/h2-35H.

What are the key properties of 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile?

2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile has a molecular weight of 1003.18 g/mol, XLogP of 20.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 164819737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).