2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile

C50H26N4O2 — CID 140793936

IUPAC2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1cc(-c2cccc(C#N)c2-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c1
InChIInChI=1S/C50H26N4O2/c1-52-31-21-30(22-32(23-31)53-42-17-6-2-12-34(42)38-24-40-36-14-4-8-19-46(36)55-48(40)26-44(38)53)33-16-10-11-29(28-51)50(33)54-43-18-7-3-13-35(43)39-25-41-37-15-5-9-20-47(37)56-49(41)27-45(39)54/h2-27H
InChIKeyYPQDBFMWBCQAAC-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.77
Rot. Bonds3

About 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile

2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile (PubChem CID 140793936) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
PubChem CID140793936
Molecular FormulaC50H26N4O2
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC Name2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1cc(-c2cccc(C#N)c2-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c1
InChIInChI=1S/C50H26N4O2/c1-52-31-21-30(22-32(23-31)53-42-17-6-2-12-34(42)38-24-40-36-14-4-8-19-46(36)55-48(40)26-44(38)53)33-16-10-11-29(28-51)50(33)54-43-18-7-3-13-35(43)39-25-41-37-15-5-9-20-47(37)56-49(41)27-45(39)54/h2-27H
InChIKeyYPQDBFMWBCQAAC-UHFFFAOYSA-N
XLogP13.77
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.77
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

3-(3-carbazol-9-yl-5-isocyanophenyl)-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)benzonitrile
CID 140793992
2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
CID 153462784
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
3-carbazol-9-yl-6-isocyano-9-[2-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;9-[9-[2-(3-carbazol-9-yl-5-isocyanophenyl)-6-cyanophenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 160865393
3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-isocyanobenzonitrile
CID 140794042
2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2,6-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129300213
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-carbazol-9-yl-3-[3-cyano-5-(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 129300180
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile
CID 155603569

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile?
The IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile (CID 140793936) is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile?
The canonical SMILES for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile is [C-]#[N+]c1cc(-c2cccc(C#N)c2-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c1.
What is the InChIKey of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile?
The InChIKey is YPQDBFMWBCQAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c1-52-31-21-30(22-32(23-31)53-42-17-6-2-12-34(42)38-24-40-36-14-4-8-19-46(36)55-48(40)26-44(38)53)33-16-10-11-29(28-51)50(33)54-43-18-7-3-13-35(43)39-25-41-37-15-5-9-20-47(37)56-49(41)27-45(39)54/h2-27H.
What are the key properties of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile?
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140793936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).