3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile

C45H23N5O — CID 160530497

IUPAC3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c1
InChIInChI=1S/C45H23N5O/c1-47-29-24-37(43(38(25-29)48-2)50-40-16-8-3-11-31(40)32-12-4-9-17-41(32)50)28-21-27(26-46)22-30(23-28)49-39-15-7-5-13-33(39)35-19-20-36-34-14-6-10-18-42(34)51-45(36)44(35)49/h3-25H
InChIKeyFYDRTPBQKRORQP-UHFFFAOYSA-N
MW649.71 g/mol
LogP12.42
Rot. Bonds3

About 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile

3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile (PubChem CID 160530497) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
PubChem CID160530497
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c1
InChIInChI=1S/C45H23N5O/c1-47-29-24-37(43(38(25-29)48-2)50-40-16-8-3-11-31(40)32-12-4-9-17-41(32)50)28-21-27(26-46)22-30(23-28)49-39-15-7-5-13-33(39)35-19-20-36-34-14-6-10-18-42(34)51-45(36)44(35)49/h3-25H
InChIKeyFYDRTPBQKRORQP-UHFFFAOYSA-N
XLogP12.42
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129300362
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
CID 140794102
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922334
6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile
CID 140793989
12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
CID 140794021
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 140793907
2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
CID 140794156
12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140793949

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile (CID 160530497) is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The canonical SMILES for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile is [C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)c1.
What is the InChIKey of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The InChIKey is FYDRTPBQKRORQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c1-47-29-24-37(43(38(25-29)48-2)50-40-16-8-3-11-31(40)32-12-4-9-17-41(32)50)28-21-27(26-46)22-30(23-28)49-39-15-7-5-13-33(39)35-19-20-36-34-14-6-10-18-42(34)51-45(36)44(35)49/h3-25H.
What are the key properties of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile has a molecular weight of 649.71 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile is sourced from PubChem (CID 160530497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).