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

C44H22N4O2 — CID 153462380

IUPAC2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H22N4O2/c1-46-32-23-35(47-33-14-6-2-10-26(33)28-18-20-39-41(43(28)47)30-12-4-8-16-37(30)49-39)25(24-45)22-36(32)48-34-15-7-3-11-27(34)29-19-21-40-42(44(29)48)31-13-5-9-17-38(31)50-40/h2-23H
InChIKeyUJHSVSSEXSJVHI-UHFFFAOYSA-N
MW638.69 g/mol
LogP12.10
Rot. Bonds2

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

2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile (PubChem CID 153462380) has the molecular formula C44H22N4O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
PubChem CID153462380
Molecular FormulaC44H22N4O2
Molecular Weight638.69 g/mol
Exact Mass638.17
IUPAC Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H22N4O2/c1-46-32-23-35(47-33-14-6-2-10-26(33)28-18-20-39-41(43(28)47)30-12-4-8-16-37(30)49-39)25(24-45)22-36(32)48-34-15-7-3-11-27(34)29-19-21-40-42(44(29)48)31-13-5-9-17-38(31)50-40/h2-23H
InChIKeyUJHSVSSEXSJVHI-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'}

Analyze 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140793883
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 140793907
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546
5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
CID 153461922
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 153462287
2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
CID 140794156
5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140794217
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2,5-bis(9-oxa-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-yl)benzene-1,4-dicarbonitrile
CID 121329229

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile (CID 153462380) is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?
The InChIKey is UJHSVSSEXSJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c1-46-32-23-35(47-33-14-6-2-10-26(33)28-18-20-39-41(43(28)47)30-12-4-8-16-37(30)49-39)25(24-45)22-36(32)48-34-15-7-3-11-27(34)29-19-21-40-42(44(29)48)31-13-5-9-17-38(31)50-40/h2-23H.
What are the key properties of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile?
2,5-bis([1]benzofuro[3,2-a]carbazol-12-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 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).