5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

C39H24N4O — CID 140745819

IUPAC5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c2c(c1[N+]#[C-])C1CCC2CC1
InChIInChI=1S/C39H24N4O/c1-41-36-29(21-40)38(34-24-14-12-23(13-15-24)33(34)37(36)42-2)43-30-18-16-25(22-8-4-3-5-9-22)20-28(30)35-31(43)19-17-27-26-10-6-7-11-32(26)44-39(27)35/h3-11,16-20,23-24H,12-15H2
InChIKeyPLBDBBGTACNQGH-UHFFFAOYSA-N
MW564.65 g/mol
LogP11.08
Rot. Bonds2

About 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile (PubChem CID 140745819) has the molecular formula C39H24N4O and a molecular weight of 564.65 g/mol. Its IUPAC name is 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile.

Molecular Properties

Compound Name5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
PubChem CID140745819
Molecular FormulaC39H24N4O
Molecular Weight564.65 g/mol
Exact Mass564.20
IUPAC Name5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c2c(c1[N+]#[C-])C1CCC2CC1
InChIInChI=1S/C39H24N4O/c1-41-36-29(21-40)38(34-24-14-12-23(13-15-24)33(34)37(36)42-2)43-30-18-16-25(22-8-4-3-5-9-22)20-28(30)35-31(43)19-17-27-26-10-6-7-11-32(26)44-39(27)35/h3-11,16-20,23-24H,12-15H2
InChIKeyPLBDBBGTACNQGH-UHFFFAOYSA-N
XLogP11.08
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile 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

6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 140745717
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 168824358
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
4-(12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 172519280
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462388
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile
CID 166057147
3,6-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324543
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198

Frequently Asked Questions

What is the IUPAC name of 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The IUPAC name of 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile (CID 140745819) is 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile.
What is the SMILES notation for 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The canonical SMILES for 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c2c(c1[N+]#[C-])C1CCC2CC1.
What is the InChIKey of 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
The InChIKey is PLBDBBGTACNQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O/c1-41-36-29(21-40)38(34-24-14-12-23(13-15-24)33(34)37(36)42-2)43-30-18-16-25(22-8-4-3-5-9-22)20-28(30)35-31(43)19-17-27-26-10-6-7-11-32(26)44-39(27)35/h3-11,16-20,23-24H,12-15H2.
What are the key properties of 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile?
5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile has a molecular weight of 564.65 g/mol, XLogP of 11.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile is sourced from PubChem (CID 140745819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).