2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

C44H22N4O2 — CID 153461927

IUPAC2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C44H22N4O2/c1-46-32-21-18-25(24-45)41(47-33-14-6-2-12-30(33)39-35(47)22-19-28-26-10-4-8-16-37(26)49-43(28)39)42(32)48-34-15-7-3-13-31(34)40-36(48)23-20-29-27-11-5-9-17-38(27)50-44(29)40/h2-23H
InChIKeyDIQZPXIYGVLIOQ-UHFFFAOYSA-N
MW638.69 g/mol
LogP12.10
Rot. Bonds2

About 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153461927) has the molecular formula C44H22N4O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
PubChem CID153461927
Molecular FormulaC44H22N4O2
Molecular Weight638.69 g/mol
Exact Mass638.17
IUPAC Name2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C44H22N4O2/c1-46-32-21-18-25(24-45)41(47-33-14-6-2-12-30(33)39-35(47)22-19-28-26-10-4-8-16-37(26)49-43(28)39)42(32)48-34-15-7-3-13-31(34)40-36(48)23-20-29-27-11-5-9-17-38(27)50-44(29)40/h2-23H
InChIKeyDIQZPXIYGVLIOQ-UHFFFAOYSA-N
XLogP12.10
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 512.10
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-([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153461916
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461992
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462675
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 153462582
4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
CID 166572179
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-isocyano-2-(9-oxa-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)phenyl]benzonitrile
CID 140794233
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanophenyl]benzonitrile
CID 140794058
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 168824358
2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462388
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 153462287

Frequently Asked Questions

What is the IUPAC name of 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?
The IUPAC name of 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153461927) is 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?
The InChIKey is DIQZPXIYGVLIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c1-46-32-21-18-25(24-45)41(47-33-14-6-2-12-30(33)39-35(47)22-19-28-26-10-4-8-16-37(26)49-43(28)39)42(32)48-34-15-7-3-13-31(34)40-36(48)23-20-29-27-11-5-9-17-38(27)50-44(29)40/h2-23H.
What are the key properties of 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?
2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 638.69 g/mol, XLogP of 12.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153461927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).