4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile

C44H29N3O — CID 139565983

IUPAC4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C#N)cc3-c3ccc4c(c3)c3ccc5oc6ccccc6c5c3n4-c3ccccc3)c3ccccc23)C1
InChIInChI=1S/C44H29N3O/c1-27-15-18-32-31-11-5-7-13-37(31)47(40(32)23-27)38-20-16-28(26-45)24-35(38)29-17-21-39-36(25-29)33-19-22-42-43(34-12-6-8-14-41(34)48-42)44(33)46(39)30-9-3-2-4-10-30/h2-22,24-25,27H,23H2,1H3
InChIKeyQORUNNISFISMOW-UHFFFAOYSA-N
MW615.74 g/mol
LogP11.37
Rot. Bonds3

About 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile

4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile (PubChem CID 139565983) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
PubChem CID139565983
Molecular FormulaC44H29N3O
Molecular Weight615.74 g/mol
Exact Mass615.23
IUPAC Name4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C#N)cc3-c3ccc4c(c3)c3ccc5oc6ccccc6c5c3n4-c3ccccc3)c3ccccc23)C1
InChIInChI=1S/C44H29N3O/c1-27-15-18-32-31-11-5-7-13-37(31)47(40(32)23-27)38-20-16-28(26-45)24-35(38)29-17-21-39-36(25-29)33-19-22-42-43(34-12-6-8-14-41(34)48-42)44(33)46(39)30-9-3-2-4-10-30/h2-22,24-25,27H,23H2,1H3
InChIKeyQORUNNISFISMOW-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

3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 155299843
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
9-[3-cyano-2-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 126582483
3-[9-(4-dibenzofuran-2-ylphenyl)-7-methyl-7,8-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159168669
9-[4-[[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-diphenylsilyl]phenyl]carbazole-3,6-dicarbonitrile
CID 140842346
2-carbazol-9-yl-3-(2-dibenzofuran-2-ylphenyl)benzonitrile;4-carbazol-9-yl-3-(2-dibenzofuran-2-ylphenyl)benzonitrile;2-carbazol-9-yl-3-[4-(9-phenylcarbazol-1-yl)phenyl]benzonitrile;3-(2-carbazol-9-ylphenyl)-2-dibenzofuran-2-ylbenzonitrile;3-(2-carbazol-9-ylphenyl)-4-dibenzofuran-2-ylbenzonitrile
CID 158132666
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-3-phenylbenzonitrile
CID 146180146
3-(2-carbazol-9-ylphenyl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 129291095
6-[4-(1-cyanocarbazol-9-yl)-3-dibenzofuran-2-ylphenyl]-9-(2-dibenzofuran-2-ylphenyl)carbazole-2-carbonitrile
CID 167006192
9-[4-cyano-2-(12-phenyl-6,7-dihydro-[1]benzofuro[3,2-a]carbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 126596506
9-[4-methyl-2-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)phenyl]carbazole-3-carbonitrile
CID 146594001
8-(6,9-diphenylcarbazol-3-yl)dibenzofuran-2-carbonitrile
CID 135136147

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile (CID 139565983) is 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile is CC1C=Cc2c(n(-c3ccc(C#N)cc3-c3ccc4c(c3)c3ccc5oc6ccccc6c5c3n4-c3ccccc3)c3ccccc23)C1.
What is the InChIKey of 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile?
The InChIKey is QORUNNISFISMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O/c1-27-15-18-32-31-11-5-7-13-37(31)47(40(32)23-27)38-20-16-28(26-45)24-35(38)29-17-21-39-36(25-29)33-19-22-42-43(34-12-6-8-14-41(34)48-42)44(33)46(39)30-9-3-2-4-10-30/h2-22,24-25,27H,23H2,1H3.
What are the key properties of 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile?
4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)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 4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile is sourced from PubChem (CID 139565983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).