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

C44H24N4O — CID 164730398

IUPAC2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H24N4O/c45-25-27-21-29(24-31(22-27)47-38-13-5-1-9-32(38)33-10-2-6-14-39(33)47)28-17-19-37(30(23-28)26-46)48-40-15-7-3-11-34(40)35-18-20-42-43(44(35)48)36-12-4-8-16-41(36)49-42/h1-24H
InChIKeyPBPIFZYDHQSHFN-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.19
Rot. Bonds3

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

2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile (PubChem CID 164730398) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
PubChem CID164730398
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H24N4O/c45-25-27-21-29(24-31(22-27)47-38-13-5-1-9-32(38)33-10-2-6-14-39(33)47)28-17-19-37(30(23-28)26-46)48-40-15-7-3-11-34(40)35-18-20-42-43(44(35)48)36-12-4-8-16-41(36)49-42/h1-24H
InChIKeyPBPIFZYDHQSHFN-UHFFFAOYSA-N
XLogP11.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-carbazol-9-yl-4-[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 129299811
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 164730338
3-(4-carbazol-9-ylphenyl)-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)benzonitrile
CID 129290907
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140794217
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)-5-[3-(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 129291150
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290851
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
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
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile (CID 164730398) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)c2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The InChIKey is PBPIFZYDHQSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c45-25-27-21-29(24-31(22-27)47-38-13-5-1-9-32(38)33-10-2-6-14-39(33)47)28-17-19-37(30(23-28)26-46)48-40-15-7-3-11-34(40)35-18-20-42-43(44(35)48)36-12-4-8-16-41(36)49-42/h1-24H.
What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile is sourced from PubChem (CID 164730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).