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

C70H46N6O — CID 139368566

IUPAC4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C)c54)c(-n4c5ccccc5c5cccc(C)c54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4cccc(C)c43)c12
InChIInChI=1S/C70H46N6O/c1-40-19-13-27-48-44-23-5-9-32-54(44)73(63(40)48)67-53(39-71)68(74-55-33-10-6-24-45(55)49-28-14-20-41(2)64(49)74)70(76-57-35-12-8-26-47(57)51-30-16-22-43(4)66(51)76)61(52-31-17-36-58-60(52)62-59(77-58)37-18-38-72-62)69(67)75-56-34-11-7-25-46(56)50-29-15-21-42(3)65(50)75/h5-38H,1-4H3
InChIKeyCXKVHHMKIDVMAM-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(1-methylcarbazol-9-yl)benzonitrile

4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile (PubChem CID 139368566) 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(1-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
PubChem CID139368566
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(1-methylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C)c54)c(-n4c5ccccc5c5cccc(C)c54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4cccc(C)c43)c12
InChIInChI=1S/C70H46N6O/c1-40-19-13-27-48-44-23-5-9-32-54(44)73(63(40)48)67-53(39-71)68(74-55-33-10-6-24-45(55)49-28-14-20-41(2)64(49)74)70(76-57-35-12-8-26-47(57)51-30-16-22-43(4)66(51)76)61(52-31-17-36-58-60(52)62-59(77-58)37-18-38-72-62)69(67)75-56-34-11-7-25-46(56)50-29-15-21-42(3)65(50)75/h5-38H,1-4H3
InChIKeyCXKVHHMKIDVMAM-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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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile (CID 139368566) is 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile is Cc1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C)c54)c(-n4c5ccccc5c5cccc(C)c54)c(-c4cccc5oc6cccnc6c45)c3-n3c4ccccc4c4cccc(C)c43)c12.
What is the InChIKey of 4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile?
The InChIKey is CXKVHHMKIDVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6O/c1-40-19-13-27-48-44-23-5-9-32-54(44)73(63(40)48)67-53(39-71)68(74-55-33-10-6-24-45(55)49-28-14-20-41(2)64(49)74)70(76-57-35-12-8-26-47(57)51-30-16-22-43(4)66(51)76)61(52-31-17-36-58-60(52)62-59(77-58)37-18-38-72-62)69(67)75-56-34-11-7-25-46(56)50-29-15-21-42(3)65(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(1-methylcarbazol-9-yl)benzonitrile?
4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(1-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(1-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).