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

C70H46N6O — CID 139368531

IUPAC4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c1c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)c(-c2cccc3c2oc2cccnc23)c1-n1c2ccccc2c2c(C)cccc21
InChIInChI=1S/C70H46N6O/c1-40-19-13-33-55-60(40)44-23-5-9-29-51(44)73(55)66-50(39-71)67(74-52-30-10-6-24-45(52)61-41(2)20-14-34-56(61)74)69(76-54-32-12-8-26-47(54)63-43(4)22-16-36-58(63)76)64(48-27-17-28-49-65-59(77-70(48)49)37-18-38-72-65)68(66)75-53-31-11-7-25-46(53)62-42(3)21-15-35-57(62)75/h5-38H,1-4H3
InChIKeyZNALJKGCCYNUIQ-UHFFFAOYSA-N
MW987.18 g/mol
LogP18.14
Rot. Bonds5

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

4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile (PubChem CID 139368531) 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-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
PubChem CID139368531
Molecular FormulaC70H46N6O
Molecular Weight987.18 g/mol
Exact Mass986.37
IUPAC Name4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c1c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)c(-c2cccc3c2oc2cccnc23)c1-n1c2ccccc2c2c(C)cccc21
InChIInChI=1S/C70H46N6O/c1-40-19-13-33-55-60(40)44-23-5-9-29-51(44)73(55)66-50(39-71)67(74-52-30-10-6-24-45(52)61-41(2)20-14-34-56(61)74)69(76-54-32-12-8-26-47(54)63-43(4)22-16-36-58(63)76)64(48-27-17-28-49-65-59(77-70(48)49)37-18-38-72-65)68(66)75-53-31-11-7-25-46(53)62-42(3)21-15-35-57(62)75/h5-38H,1-4H3
InChIKeyZNALJKGCCYNUIQ-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-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368533
4-([1]benzofuro[2,3-b]pyridin-8-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
CID 139368554
2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile
CID 139368622
5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 166057185
4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(4-dibenzofuran-4-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850111
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
CID 146531108
6-(4-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine
CID 122692971
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
6-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine
CID 122692968
2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 161280984

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile (CID 139368531) is 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile is Cc1cccc2c1c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3c(C)cccc32)c(-n2c3ccccc3c3c(C)cccc32)c(-c2cccc3c2oc2cccnc23)c1-n1c2ccccc2c2c(C)cccc21.
What is the InChIKey of 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile?
The InChIKey is ZNALJKGCCYNUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6O/c1-40-19-13-33-55-60(40)44-23-5-9-29-51(44)73(55)66-50(39-71)67(74-52-30-10-6-24-45(52)61-41(2)20-14-34-56(61)74)69(76-54-32-12-8-26-47(54)63-43(4)22-16-36-58(63)76)64(48-27-17-28-49-65-59(77-70(48)49)37-18-38-72-65)68(66)75-53-31-11-7-25-46(53)62-42(3)21-15-35-57(62)75/h5-38H,1-4H3.
What are the key properties of 4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile?
4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-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-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).