3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

C45H28N4O — CID 155299843

IUPAC3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C#N)cc3-c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)c3c2ccc2oc4ccccc4c23)C1
InChIInChI=1S/C45H28N4O/c1-27-14-17-32-33-18-21-43-44(34-10-4-7-13-42(34)50-43)45(33)49(41(32)22-27)40-20-16-29(26-47)24-36(40)35-23-28(25-46)15-19-39(35)48-37-11-5-2-8-30(37)31-9-3-6-12-38(31)48/h2-21,23-24,27H,22H2,1H3
InChIKeyZOTLYAFYFGQYBX-UHFFFAOYSA-N
MW640.75 g/mol
LogP11.24
Rot. Bonds3

About 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 155299843) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
PubChem CID155299843
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C#N)cc3-c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)c3c2ccc2oc4ccccc4c23)C1
InChIInChI=1S/C45H28N4O/c1-27-14-17-32-33-18-21-43-44(34-10-4-7-13-42(34)50-43)45(33)49(41(32)22-27)40-20-16-29(26-47)24-36(40)35-23-28(25-46)15-19-39(35)48-37-11-5-2-8-30(37)31-9-3-6-12-38(31)48/h2-21,23-24,27H,22H2,1H3
InChIKeyZOTLYAFYFGQYBX-UHFFFAOYSA-N
XLogP11.24
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
CID 139565983
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
3-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]-4-carbazol-9-ylbenzonitrile
CID 129300202
4-carbazol-9-yl-3-[5-methyl-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)phenyl]benzonitrile
CID 155299361
3-[4-(1-adamantyl)-6-[(3R)-1,3,6-trimethylcycloheptyl]-1,3,5-triazin-2-yl]-4-([1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 174097999
3-([1]benzofuro[2,3-b]carbazol-7-yl)-6-(2-carbazol-9-yl-5-cyanophenyl)benzene-1,2-dicarbonitrile
CID 129291008
3-[9-(4-dibenzofuran-2-ylphenyl)-7-methyl-7,8-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159168669
18-(2-carbazol-9-ylphenyl)-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-nonaene-6-carbonitrile
CID 126582417
3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
CID 167280289
9-[3-cyano-2-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 126582483
6-[4-(1-cyanocarbazol-9-yl)-3-dibenzofuran-2-ylphenyl]-9-(2-dibenzofuran-2-ylphenyl)carbazole-2-carbonitrile
CID 167006192

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 155299843) is 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is CC1C=Cc2c(n(-c3ccc(C#N)cc3-c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)c3c2ccc2oc4ccccc4c23)C1.
What is the InChIKey of 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The InChIKey is ZOTLYAFYFGQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c1-27-14-17-32-33-18-21-43-44(34-10-4-7-13-42(34)50-43)45(33)49(41(32)22-27)40-20-16-29(26-47)24-36(40)35-23-28(25-46)15-19-39(35)48-37-11-5-2-8-30(37)31-9-3-6-12-38(31)48/h2-21,23-24,27H,22H2,1H3.
What are the key properties of 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 640.75 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 155299843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).