5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile

C46H22N6O — CID 129299852

IUPAC5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile
SMILESN#Cc1ccc(-c2cc(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C46H22N6O/c47-23-28-18-17-27(22-42(28)51-40-15-7-3-12-34(40)44-41(51)20-19-33-32-11-4-8-16-43(32)53-46(33)44)35-21-29(24-48)36(25-49)37(26-50)45(35)52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52/h1-22H
InChIKeyBJZVRKJOUFZUEN-UHFFFAOYSA-N
MW674.72 g/mol
LogP10.93
Rot. Bonds3

About 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile

5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile (PubChem CID 129299852) has the molecular formula C46H22N6O and a molecular weight of 674.72 g/mol. Its IUPAC name is 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile
PubChem CID129299852
Molecular FormulaC46H22N6O
Molecular Weight674.72 g/mol
Exact Mass674.19
IUPAC Name5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile
SMILESN#Cc1ccc(-c2cc(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C46H22N6O/c47-23-28-18-17-27(22-42(28)51-40-15-7-3-12-34(40)44-41(51)20-19-33-32-11-4-8-16-43(32)53-46(33)44)35-21-29(24-48)36(25-49)37(26-50)45(35)52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52/h1-22H
InChIKeyBJZVRKJOUFZUEN-UHFFFAOYSA-N
XLogP10.93
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile
CID 129290857
4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]-2-phenylbenzene-1,3-dicarbonitrile
CID 139339834
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
2-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile
CID 139340001
3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324616
4-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-(4-cyanophenyl)benzonitrile
CID 139339613
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
2-[3-[4,6-bis[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134601
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432271
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340059
3-carbazol-9-yl-4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[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)benzene-1,2-dicarbonitrile
CID 121324643

Frequently Asked Questions

What is the IUPAC name of 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile?
The IUPAC name of 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile (CID 129299852) is 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile.
What is the SMILES notation for 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile?
The canonical SMILES for 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile is N#Cc1ccc(-c2cc(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile?
The InChIKey is BJZVRKJOUFZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N6O/c47-23-28-18-17-27(22-42(28)51-40-15-7-3-12-34(40)44-41(51)20-19-33-32-11-4-8-16-43(32)53-46(33)44)35-21-29(24-48)36(25-49)37(26-50)45(35)52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52/h1-22H.
What are the key properties of 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile?
5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile has a molecular weight of 674.72 g/mol, XLogP of 10.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile is sourced from PubChem (CID 129299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).