5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

C44H29N3O — CID 160666217

IUPAC5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESCC1C=Cc2c(c3ccccc3n2-c2ccccc2-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc2C#N)C1
InChIInChI=1S/C44H29N3O/c1-27-18-21-41-35(22-27)32-11-4-8-16-40(32)47(41)39-15-7-2-10-31(39)30-20-19-29(23-28(30)26-45)46-38-14-6-3-12-33(38)36-25-44-37(24-42(36)46)34-13-5-9-17-43(34)48-44/h2-21,23-25,27H,22H2,1H3
InChIKeyRMIIPASJIWUTNF-UHFFFAOYSA-N
MW615.74 g/mol
LogP11.37
Rot. Bonds3

About 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 160666217) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
PubChem CID160666217
Molecular FormulaC44H29N3O
Molecular Weight615.74 g/mol
Exact Mass615.23
IUPAC Name5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESCC1C=Cc2c(c3ccccc3n2-c2ccccc2-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc2C#N)C1
InChIInChI=1S/C44H29N3O/c1-27-18-21-41-35(22-27)32-11-4-8-16-40(32)47(41)39-15-7-2-10-31(39)30-20-19-29(23-28(30)26-45)46-38-14-6-3-12-33(38)36-25-44-37(24-42(36)46)34-13-5-9-17-43(34)48-44/h2-21,23-25,27H,22H2,1H3
InChIKeyRMIIPASJIWUTNF-UHFFFAOYSA-N
XLogP11.37
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-cyano-4-(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]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile
CID 164957029
3-carbazol-9-yl-5-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 163872016
2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 163708431
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 129291049
5-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-2-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167401604
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-5-carbazol-9-ylbenzonitrile;7-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;14-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-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-nonaene
CID 159729140
3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 129300340
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021
2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 163559346
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (CID 160666217) is 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is CC1C=Cc2c(c3ccccc3n2-c2ccccc2-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc2C#N)C1.
What is the InChIKey of 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is RMIIPASJIWUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O/c1-27-18-21-41-35(22-27)32-11-4-8-16-40(32)47(41)39-15-7-2-10-31(39)30-20-19-29(23-28(30)26-45)46-38-14-6-3-12-33(38)36-25-44-37(24-42(36)46)34-13-5-9-17-43(34)48-44/h2-21,23-25,27H,22H2,1H3.
What are the key properties of 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 615.74 g/mol, XLogP of 11.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 160666217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).