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

C44H22N4S2 — CID 169287193

IUPAC3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C44H22N4S2/c1-46-44-38(47-34-14-6-2-10-26(34)30-20-32-28-12-4-8-16-40(28)49-42(32)22-36(30)47)18-25(24-45)19-39(44)48-35-15-7-3-11-27(35)31-21-33-29-13-5-9-17-41(29)50-43(33)23-37(31)48/h2-23H
InChIKeyWXGGQHALZOUJNL-UHFFFAOYSA-N
MW670.82 g/mol
LogP13.04
Rot. Bonds2

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

3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile (PubChem CID 169287193) has the molecular formula C44H22N4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
PubChem CID169287193
Molecular FormulaC44H22N4S2
Molecular Weight670.82 g/mol
Exact Mass670.13
IUPAC Name3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C44H22N4S2/c1-46-44-38(47-34-14-6-2-10-26(34)30-20-32-28-12-4-8-16-40(28)49-42(32)22-36(30)47)18-25(24-45)19-39(44)48-35-15-7-3-11-27(35)31-21-33-29-13-5-9-17-41(29)50-43(33)23-37(31)48/h2-23H
InChIKeyWXGGQHALZOUJNL-UHFFFAOYSA-N
XLogP13.04
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328548
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462633
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
CID 153461940
9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140822672
3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339793

Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?
The IUPAC name of 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile (CID 169287193) is 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?
The InChIKey is WXGGQHALZOUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4S2/c1-46-44-38(47-34-14-6-2-10-26(34)30-20-32-28-12-4-8-16-40(28)49-42(32)22-36(30)47)18-25(24-45)19-39(44)48-35-15-7-3-11-27(35)31-21-33-29-13-5-9-17-41(29)50-43(33)23-37(31)48/h2-23H.
What are the key properties of 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile?
3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile has a molecular weight of 670.82 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 169287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).