4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile

C49H28N2OS — CID 139339907

IUPAC4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)cc2)cc1
InChIInChI=1S/C49H28N2OS/c50-29-30-13-15-31(16-14-30)32-17-19-33(20-18-32)35-25-36(34-21-22-40-39-8-3-6-12-46(39)53-47(40)28-34)27-37(26-35)51-43-10-4-1-9-42(43)48-44(51)24-23-41-38-7-2-5-11-45(38)52-49(41)48/h1-28H
InChIKeyNLCCMIWTVHGHPZ-UHFFFAOYSA-N
MW692.84 g/mol
LogP13.92
Rot. Bonds4

About 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile

4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile (PubChem CID 139339907) has the molecular formula C49H28N2OS and a molecular weight of 692.84 g/mol. Its IUPAC name is 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile
PubChem CID139339907
Molecular FormulaC49H28N2OS
Molecular Weight692.84 g/mol
Exact Mass692.19
IUPAC Name4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)cc2)cc1
InChIInChI=1S/C49H28N2OS/c50-29-30-13-15-31(16-14-30)32-17-19-33(20-18-32)35-25-36(34-21-22-40-39-8-3-6-12-46(39)53-47(40)28-34)27-37(26-35)51-43-10-4-1-9-42(43)48-44(51)24-23-41-38-7-2-5-11-45(38)52-49(41)48/h1-28H
InChIKeyNLCCMIWTVHGHPZ-UHFFFAOYSA-N
XLogP13.92
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291151
3-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzonitrile
CID 139340065
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 177276929
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
9-[3-dibenzofuran-2-yl-5-(4-dibenzothiophen-3-ylphenyl)phenyl]carbazole
CID 121449385
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile;8-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]dibenzofuran-2-carbonitrile;8-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 157380302
4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile
CID 126679075
5-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 171612138
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
2-[4-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]benzonitrile
CID 139339960
6-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543561

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile (CID 139339907) is 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)cc2)cc1.
What is the InChIKey of 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile?
The InChIKey is NLCCMIWTVHGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS/c50-29-30-13-15-31(16-14-30)32-17-19-33(20-18-32)35-25-36(34-21-22-40-39-8-3-6-12-46(39)53-47(40)28-34)27-37(26-35)51-43-10-4-1-9-42(43)48-44(51)24-23-41-38-7-2-5-11-45(38)52-49(41)48/h1-28H.
What are the key properties of 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile?
4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile has a molecular weight of 692.84 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile is sourced from PubChem (CID 139339907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).