2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile

C85H52N4O — CID 146563392

IUPAC2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c12
InChIInChI=1S/C85H52N4O/c86-53-73-81-66-33-19-20-34-80(66)90-85(81)84(89-78-45-39-64(58-29-15-5-16-30-58)51-71(78)72-52-65(40-46-79(72)89)59-31-17-6-18-32-59)83(88-76-43-37-62(56-25-11-3-12-26-56)49-69(76)70-50-63(38-44-77(70)88)57-27-13-4-14-28-57)82(73)87-74-41-35-60(54-21-7-1-8-22-54)47-67(74)68-48-61(36-42-75(68)87)55-23-9-2-10-24-55/h1-52H
InChIKeyYQESZJSCJFLVMP-UHFFFAOYSA-N
MW1145.38 g/mol
LogP22.75
Rot. Bonds9

About 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile

2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile (PubChem CID 146563392) has the molecular formula C85H52N4O and a molecular weight of 1145.38 g/mol. Its IUPAC name is 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
PubChem CID146563392
Molecular FormulaC85H52N4O
Molecular Weight1145.38 g/mol
Exact Mass1144.41
IUPAC Name2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c12
InChIInChI=1S/C85H52N4O/c86-53-73-81-66-33-19-20-34-80(66)90-85(81)84(89-78-45-39-64(58-29-15-5-16-30-58)51-71(78)72-52-65(40-46-79(72)89)59-31-17-6-18-32-59)83(88-76-43-37-62(56-25-11-3-12-26-56)49-69(76)70-50-63(38-44-77(70)88)57-27-13-4-14-28-57)82(73)87-74-41-35-60(54-21-7-1-8-22-54)47-67(74)68-48-61(36-42-75(68)87)55-23-9-2-10-24-55/h1-52H
InChIKeyYQESZJSCJFLVMP-UHFFFAOYSA-N
XLogP22.75
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.38
LogP ≤ 522.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139713
1,4-bis(3,6-diphenylcarbazol-9-yl)dibenzofuran-2-carbonitrile
CID 155139834
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
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-dibenzofuran-4-yl-4-(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118920574
5-phenyl-4,6-bis(8-phenyl-[1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 166874417

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile (CID 146563392) is 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile is N#Cc1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3ccccc3c12.
What is the InChIKey of 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile?
The InChIKey is YQESZJSCJFLVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H52N4O/c86-53-73-81-66-33-19-20-34-80(66)90-85(81)84(89-78-45-39-64(58-29-15-5-16-30-58)51-71(78)72-52-65(40-46-79(72)89)59-31-17-6-18-32-59)83(88-76-43-37-62(56-25-11-3-12-26-56)49-69(76)70-50-63(38-44-77(70)88)57-27-13-4-14-28-57)82(73)87-74-41-35-60(54-21-7-1-8-22-54)47-67(74)68-48-61(36-42-75(68)87)55-23-9-2-10-24-55/h1-52H.
What are the key properties of 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile?
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile has a molecular weight of 1145.38 g/mol, XLogP of 22.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 146563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).