3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile

C45H23N5O — CID 129300279

IUPAC3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(C#N)c1C#N
InChIInChI=1S/C45H23N5O/c46-24-27-17-18-29(49-41-15-7-3-12-35(41)44-42(49)20-19-34-33-11-4-8-16-43(33)51-45(34)44)22-36(27)37-23-30(21-28(25-47)38(37)26-48)50-39-13-5-1-9-31(39)32-10-2-6-14-40(32)50/h1-23H
InChIKeyIDCBYJQVFMWXHY-UHFFFAOYSA-N
MW649.71 g/mol
LogP11.06
Rot. Bonds3

About 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile

3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile (PubChem CID 129300279) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
PubChem CID129300279
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(C#N)c1C#N
InChIInChI=1S/C45H23N5O/c46-24-27-17-18-29(49-41-15-7-3-12-35(41)44-42(49)20-19-34-33-11-4-8-16-43(33)51-45(34)44)22-36(27)37-23-30(21-28(25-47)38(37)26-48)50-39-13-5-1-9-31(39)32-10-2-6-14-40(32)50/h1-23H
InChIKeyIDCBYJQVFMWXHY-UHFFFAOYSA-N
XLogP11.06
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile (CID 129300279) is 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-n2c3ccccc3c3ccccc32)cc(C#N)c1C#N.
What is the InChIKey of 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The InChIKey is IDCBYJQVFMWXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c46-24-27-17-18-29(49-41-15-7-3-12-35(41)44-42(49)20-19-34-33-11-4-8-16-43(33)51-45(34)44)22-36(27)37-23-30(21-28(25-47)38(37)26-48)50-39-13-5-1-9-31(39)32-10-2-6-14-40(32)50/h1-23H.
What are the key properties of 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 129300279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).