2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile

C44H22N4S2 — CID 153462196

IUPAC2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C44H22N4S2/c1-46-34-23-37(47-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)49-43(32)41(30)47)25(24-45)22-38(34)48-36-15-7-3-11-27(36)31-19-21-33-29-13-5-9-17-40(29)50-44(33)42(31)48/h2-23H
InChIKeyGTFWLORUNKRHJC-UHFFFAOYSA-N
MW670.82 g/mol
LogP13.04
Rot. Bonds2

About 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile

2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile (PubChem CID 153462196) has the molecular formula C44H22N4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
PubChem CID153462196
Molecular FormulaC44H22N4S2
Molecular Weight670.82 g/mol
Exact Mass670.13
IUPAC Name2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C44H22N4S2/c1-46-34-23-37(47-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)49-43(32)41(30)47)25(24-45)22-38(34)48-36-15-7-3-11-27(36)31-19-21-33-29-13-5-9-17-40(29)50-44(33)42(31)48/h2-23H
InChIKeyGTFWLORUNKRHJC-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
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile;4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 157441006
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 158697678
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
4-isocyano-2,5-bis(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 153461967
2,7-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-10-isocyanophenanthrene-9-carbonitrile
CID 176774588
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dimethylbenzonitrile
CID 164819836
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The IUPAC name of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile (CID 153462196) is 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The InChIKey is GTFWLORUNKRHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4S2/c1-46-34-23-37(47-35-14-6-2-10-26(35)30-18-20-32-28-12-4-8-16-39(28)49-43(32)41(30)47)25(24-45)22-38(34)48-36-15-7-3-11-27(36)31-19-21-33-29-13-5-9-17-40(29)50-44(33)42(31)48/h2-23H.
What are the key properties of 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-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 2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).