5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile

C50H31N3O — CID 153411281

IUPAC5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc(Cn3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2-n2c3ccccc3c3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C50H31N3O/c51-30-35-29-34(23-25-36(35)33-12-2-1-3-13-33)37-24-22-32(28-46(37)53-44-19-9-5-14-38(44)39-15-6-10-20-45(39)53)31-52-43-18-8-4-16-40(43)41-26-27-48-49(50(41)52)42-17-7-11-21-47(42)54-48/h1-29H,31H2
InChIKeyWIJMYYMBYRSBML-UHFFFAOYSA-N
MW689.82 g/mol
LogP13.04
Rot. Bonds5

About 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile

5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile (PubChem CID 153411281) has the molecular formula C50H31N3O and a molecular weight of 689.82 g/mol. Its IUPAC name is 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile
PubChem CID153411281
Molecular FormulaC50H31N3O
Molecular Weight689.82 g/mol
Exact Mass689.25
IUPAC Name5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc(Cn3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2-n2c3ccccc3c3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C50H31N3O/c51-30-35-29-34(23-25-36(35)33-12-2-1-3-13-33)37-24-22-32(28-46(37)53-44-19-9-5-14-38(44)39-15-6-10-20-45(39)53)31-52-43-18-8-4-16-40(43)41-26-27-48-49(50(41)52)42-17-7-11-21-47(42)54-48/h1-29H,31H2
InChIKeyWIJMYYMBYRSBML-UHFFFAOYSA-N
XLogP13.04
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290851
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140793883
3-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[4-(2-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 129300022
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylpyridine-2-carbonitrile
CID 163657438
2-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile
CID 139340001
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 129225725
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 155232743
5-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzonitrile
CID 155079678

Frequently Asked Questions

What is the IUPAC name of 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile (CID 153411281) is 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile is N#Cc1cc(-c2ccc(Cn3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2-n2c3ccccc3c3ccccc32)ccc1-c1ccccc1.
What is the InChIKey of 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile?
The InChIKey is WIJMYYMBYRSBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O/c51-30-35-29-34(23-25-36(35)33-12-2-1-3-13-33)37-24-22-32(28-46(37)53-44-19-9-5-14-38(44)39-15-6-10-20-45(39)53)31-52-43-18-8-4-16-40(43)41-26-27-48-49(50(41)52)42-17-7-11-21-47(42)54-48/h1-29H,31H2.
What are the key properties of 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile?
5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile has a molecular weight of 689.82 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-([1]benzofuro[3,2-a]carbazol-12-ylmethyl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile is sourced from PubChem (CID 153411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).