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

C181H109N11O2 — CID 139368597

IUPAC4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21.N#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ncccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21
InChIInChI=1S/C91H55N5O.C90H54N6O/c92-56-75-88(93-76-50-18-13-36-65(76)69-45-23-41-61(84(69)93)57-28-5-1-6-29-57)90(95-78-52-20-15-38-67(78)71-47-25-43-63(86(71)95)59-32-9-3-10-33-59)83(74-49-27-55-81-82(74)73-40-17-22-54-80(73)97-81)91(96-79-53-21-16-39-68(79)72-48-26-44-64(87(72)96)60-34-11-4-12-35-60)89(75)94-77-51-19-14-37-66(77)70-46-24-42-62(85(70)94)58-30-7-2-8-31-58;91-55-74-86(93-75-49-17-13-35-64(75)68-43-21-39-60(82(68)93)56-27-5-1-6-28-56)88(95-77-51-19-15-37-66(77)70-45-23-41-62(84(70)95)58-31-9-3-10-32-58)81(72-47-25-53-79-80(72)73-48-26-54-92-90(73)97-79)89(96-78-52-20-16-38-67(78)71-46-24-42-63(85(71)96)59-33-11-4-12-34-59)87(74)94-76-50-18-14-36-65(76)69-44-22-40-61(83(69)94)57-29-7-2-8-30-57/h1-55H;1-54H
InChIKeyCWSKCUKZLVJBRH-UHFFFAOYSA-N
MW2469.94 g/mol
LogP47.76
Rot. Bonds18

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

4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile (PubChem CID 139368597) has the molecular formula C181H109N11O2 and a molecular weight of 2469.94 g/mol. Its IUPAC name is 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile
PubChem CID139368597
Molecular FormulaC181H109N11O2
Molecular Weight2469.94 g/mol
Exact Mass2467.88
IUPAC Name4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21.N#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ncccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21
InChIInChI=1S/C91H55N5O.C90H54N6O/c92-56-75-88(93-76-50-18-13-36-65(76)69-45-23-41-61(84(69)93)57-28-5-1-6-29-57)90(95-78-52-20-15-38-67(78)71-47-25-43-63(86(71)95)59-32-9-3-10-33-59)83(74-49-27-55-81-82(74)73-40-17-22-54-80(73)97-81)91(96-79-53-21-16-39-68(79)72-48-26-44-64(87(72)96)60-34-11-4-12-35-60)89(75)94-77-51-19-14-37-66(77)70-46-24-42-62(85(70)94)58-30-7-2-8-31-58;91-55-74-86(93-75-49-17-13-35-64(75)68-43-21-39-60(82(68)93)56-27-5-1-6-28-56)88(95-77-51-19-15-37-66(77)70-45-23-41-62(84(70)95)58-31-9-3-10-32-58)81(72-47-25-53-79-80(72)73-48-26-54-92-90(73)97-79)89(96-78-52-20-16-38-67(78)71-46-24-42-63(85(71)96)59-33-11-4-12-34-59)87(74)94-76-50-18-14-36-65(76)69-44-22-40-61(83(69)94)57-29-7-2-8-30-57/h1-55H;1-54H
InChIKeyCWSKCUKZLVJBRH-UHFFFAOYSA-N
XLogP47.76
TPSA126.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.94
LogP ≤ 547.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile (CID 139368597) is 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21.N#Cc1c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c(-c2cccc3oc4ncccc4c23)c(-n2c3ccccc3c3cccc(-c4ccccc4)c32)c1-n1c2ccccc2c2cccc(-c3ccccc3)c21.
What is the InChIKey of 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is CWSKCUKZLVJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H55N5O.C90H54N6O/c92-56-75-88(93-76-50-18-13-36-65(76)69-45-23-41-61(84(69)93)57-28-5-1-6-29-57)90(95-78-52-20-15-38-67(78)71-47-25-43-63(86(71)95)59-32-9-3-10-33-59)83(74-49-27-55-81-82(74)73-40-17-22-54-80(73)97-81)91(96-79-53-21-16-39-68(79)72-48-26-44-64(87(72)96)60-34-11-4-12-35-60)89(75)94-77-51-19-14-37-66(77)70-46-24-42-62(85(70)94)58-30-7-2-8-31-58;91-55-74-86(93-75-49-17-13-35-64(75)68-43-21-39-60(82(68)93)56-27-5-1-6-28-56)88(95-77-51-19-15-37-66(77)70-45-23-41-62(84(70)95)58-31-9-3-10-32-58)81(72-47-25-53-79-80(72)73-48-26-54-92-90(73)97-79)89(96-78-52-20-16-38-67(78)71-46-24-42-63(85(71)96)59-33-11-4-12-34-59)87(74)94-76-50-18-14-36-65(76)69-44-22-40-61(83(69)94)57-29-7-2-8-30-57/h1-55H;1-54H.
What are the key properties of 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile?
4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 2469.94 g/mol, XLogP of 47.76, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzofuro[2,3-b]pyridin-5-yl)-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile;4-dibenzofuran-1-yl-2,3,5,6-tetrakis(1-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).