3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

C49H27N3OS — CID 177276929

IUPAC3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C49H27N3OS/c50-28-29-24-31(27-33(25-29)52-41-16-5-1-12-34(41)37-20-21-39-36-14-4-8-19-45(36)54-49(39)47(37)52)30-10-9-11-32(26-30)51-42-17-6-2-15-40(42)46-43(51)23-22-38-35-13-3-7-18-44(35)53-48(38)46/h1-27H
InChIKeyCERJLLYBTAFJBN-UHFFFAOYSA-N
MW705.84 g/mol
LogP13.69
Rot. Bonds3

About 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 177276929) has the molecular formula C49H27N3OS and a molecular weight of 705.84 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
PubChem CID177276929
Molecular FormulaC49H27N3OS
Molecular Weight705.84 g/mol
Exact Mass705.19
IUPAC Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C49H27N3OS/c50-28-29-24-31(27-33(25-29)52-41-16-5-1-12-34(41)37-20-21-39-36-14-4-8-19-45(36)54-49(39)47(37)52)30-10-9-11-32(26-30)51-42-17-6-2-15-40(42)46-43(51)23-22-38-35-13-3-7-18-44(35)53-48(38)46/h1-27H
InChIKeyCERJLLYBTAFJBN-UHFFFAOYSA-N
XLogP13.69
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 129291264
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
4-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-3-ylphenyl]phenyl]benzonitrile
CID 139339907
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
9-[3-cyano-5-[3-(20-thia-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574956
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
4-[12-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazol-4-yl]-12-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 167270565
6-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile;3-[3-dibenzofuran-3-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile;4-[3-dibenzofuran-3-yl-5-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]benzonitrile
CID 159607761

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (CID 177276929) is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?
The InChIKey is CERJLLYBTAFJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3OS/c50-28-29-24-31(27-33(25-29)52-41-16-5-1-12-34(41)37-20-21-39-36-14-4-8-19-45(36)54-49(39)47(37)52)30-10-9-11-32(26-30)51-42-17-6-2-15-40(42)46-43(51)23-22-38-35-13-3-7-18-44(35)53-48(38)46/h1-27H.
What are the key properties of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 705.84 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 177276929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).