2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

C73H43N5O — CID 170670798

IUPAC2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C73H43N5O/c74-44-57-69(75-58-32-14-7-25-48(58)49-26-8-15-33-59(49)75)71(77-62-36-18-11-29-52(62)53-30-12-19-37-63(53)77)67(46-23-5-2-6-24-46)72(70(57)76-60-34-16-9-27-50(60)51-28-10-17-35-61(51)76)78-64-41-39-47(45-21-3-1-4-22-45)43-56(64)68-65(78)42-40-55-54-31-13-20-38-66(54)79-73(55)68/h1-43H
InChIKeyFACGOHMZAMUURR-UHFFFAOYSA-N
MW1006.18 g/mol
LogP19.18
Rot. Bonds6

About 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 170670798) has the molecular formula C73H43N5O and a molecular weight of 1006.18 g/mol. Its IUPAC name is 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
PubChem CID170670798
Molecular FormulaC73H43N5O
Molecular Weight1006.18 g/mol
Exact Mass1005.35
IUPAC Name2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C73H43N5O/c74-44-57-69(75-58-32-14-7-25-48(58)49-26-8-15-33-59(49)75)71(77-62-36-18-11-29-52(62)53-30-12-19-37-63(53)77)67(46-23-5-2-6-24-46)72(70(57)76-60-34-16-9-27-50(60)51-28-10-17-35-61(51)76)78-64-41-39-47(45-21-3-1-4-22-45)43-56(64)68-65(78)42-40-55-54-31-13-20-38-66(54)79-73(55)68/h1-43H
InChIKeyFACGOHMZAMUURR-UHFFFAOYSA-N
XLogP19.18
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.18
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
CID 174169927
CID 174169927
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 168824358
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 121324538
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 140745717
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 146563392

Frequently Asked Questions

What is the IUPAC name of 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The IUPAC name of 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (CID 170670798) is 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The canonical SMILES for 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The InChIKey is FACGOHMZAMUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43N5O/c74-44-57-69(75-58-32-14-7-25-48(58)49-26-8-15-33-59(49)75)71(77-62-36-18-11-29-52(62)53-30-12-19-37-63(53)77)67(46-23-5-2-6-24-46)72(70(57)76-60-34-16-9-27-50(60)51-28-10-17-35-61(51)76)78-64-41-39-47(45-21-3-1-4-22-45)43-56(64)68-65(78)42-40-55-54-31-13-20-38-66(54)79-73(55)68/h1-43H.
What are the key properties of 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 1006.18 g/mol, XLogP of 19.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170670798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).