4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile

C50H26N4O2 — CID 174169849

IUPAC4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-c1ccccc1
InChIInChI=1S/C50H26N4O2/c51-27-30-22-31(28-52)49(53-40-18-8-4-14-32(40)36-25-46-38(23-42(36)53)34-16-6-10-20-44(34)55-46)50(48(30)29-12-2-1-3-13-29)54-41-19-9-5-15-33(41)37-26-47-39(24-43(37)54)35-17-7-11-21-45(35)56-47/h1-26H
InChIKeyXJMLVNMPLNEKDG-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.09
Rot. Bonds3

About 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile

4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 174169849) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID174169849
Molecular FormulaC50H26N4O2
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC Name4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-c1ccccc1
InChIInChI=1S/C50H26N4O2/c51-27-30-22-31(28-52)49(53-40-18-8-4-14-32(40)36-25-46-38(23-42(36)53)34-16-6-10-20-44(34)55-46)50(48(30)29-12-2-1-3-13-29)54-41-19-9-5-15-33(41)37-26-47-39(24-43(37)54)35-17-7-11-21-45(35)56-47/h1-26H
InChIKeyXJMLVNMPLNEKDG-UHFFFAOYSA-N
XLogP13.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-4,6-bis(8-phenyl-[1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 166874417
2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2,6-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129300213
2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 163559346
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 129291049
4-phenyl-5,6-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,3-dicarbonitrile
CID 174169868
3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 129300340
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile
CID 139339961
3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139713
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149

Frequently Asked Questions

What is the IUPAC name of 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile (CID 174169849) is 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-c1ccccc1.
What is the InChIKey of 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is XJMLVNMPLNEKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c51-27-30-22-31(28-52)49(53-40-18-8-4-14-32(40)36-25-46-38(23-42(36)53)34-16-6-10-20-44(34)55-46)50(48(30)29-12-2-1-3-13-29)54-41-19-9-5-15-33(41)37-26-47-39(24-43(37)54)35-17-7-11-21-45(35)56-47/h1-26H.
What are the key properties of 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile?
4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 174169849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).