4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile

C70H46N6O — CID 139368533

IUPAC4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C70H46N6O/c1-40-26-30-48-44-15-5-9-20-54(44)73(58(48)35-40)67-53(39-71)68(74-55-21-10-6-16-45(55)49-31-27-41(2)36-59(49)74)70(76-57-23-12-8-18-47(57)51-33-29-43(4)38-61(51)76)65(52-19-13-24-62-64(52)66-63(77-62)25-14-34-72-66)69(67)75-56-22-11-7-17-46(56)50-32-28-42(3)37-60(50)75/h5-38H,1-4H3
InChIKeyFITVDGLPTHOVBV-UHFFFAOYSA-N
MW987.18 g/mol
LogP18.14
Rot. Bonds5

About 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile

4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 139368533) has the molecular formula C70H46N6O and a molecular weight of 987.18 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
PubChem CID139368533
Molecular FormulaC70H46N6O
Molecular Weight987.18 g/mol
Exact Mass986.37
IUPAC Name4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C70H46N6O/c1-40-26-30-48-44-15-5-9-20-54(44)73(58(48)35-40)67-53(39-71)68(74-55-21-10-6-16-45(55)49-31-27-41(2)36-59(49)74)70(76-57-23-12-8-18-47(57)51-33-29-43(4)38-61(51)76)65(52-19-13-24-62-64(52)66-63(77-62)25-14-34-72-66)69(67)75-56-22-11-7-17-46(56)50-32-28-42(3)37-60(50)75/h5-38H,1-4H3
InChIKeyFITVDGLPTHOVBV-UHFFFAOYSA-N
XLogP18.14
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
CID 139368531
4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368613
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
CID 164819616
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
4-([1]benzofuro[2,3-b]pyridin-8-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
CID 139368554
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
CID 146531108

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile (CID 139368533) is 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccc(C)cc54)c(-n4c5ccccc5c5ccc(C)cc54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4ccc(C)cc43)c2c1.
What is the InChIKey of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
The InChIKey is FITVDGLPTHOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6O/c1-40-26-30-48-44-15-5-9-20-54(44)73(58(48)35-40)67-53(39-71)68(74-55-21-10-6-16-45(55)49-31-27-41(2)36-59(49)74)70(76-57-23-12-8-18-47(57)51-33-29-43(4)38-61(51)76)65(52-19-13-24-62-64(52)66-63(77-62)25-14-34-72-66)69(67)75-56-22-11-7-17-46(56)50-32-28-42(3)37-60(50)75/h5-38H,1-4H3.
What are the key properties of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile?
4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile has a molecular weight of 987.18 g/mol, XLogP of 18.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).