2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile

C64H36N6 — CID 167257765

IUPAC2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C64H36N6/c65-37-51-61(69-57-31-15-9-25-47(57)49-35-33-39-17-1-3-19-41(39)59(49)69)52(38-66)63(68-55-29-13-7-23-45(55)46-24-8-14-30-56(46)68)64(62(51)67-53-27-11-5-21-43(53)44-22-6-12-28-54(44)67)70-58-32-16-10-26-48(58)50-36-34-40-18-2-4-20-42(40)60(50)70/h1-36H
InChIKeyCNOHYIQSOAUNSE-UHFFFAOYSA-N
MW889.03 g/mol
LogP16.12
Rot. Bonds4

About 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile

2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 167257765) has the molecular formula C64H36N6 and a molecular weight of 889.03 g/mol. Its IUPAC name is 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID167257765
Molecular FormulaC64H36N6
Molecular Weight889.03 g/mol
Exact Mass888.30
IUPAC Name2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3ccccc3c21
InChIInChI=1S/C64H36N6/c65-37-51-61(69-57-31-15-9-25-47(57)49-35-33-39-17-1-3-19-41(39)59(49)69)52(38-66)63(68-55-29-13-7-23-45(55)46-24-8-14-30-56(46)68)64(62(51)67-53-27-11-5-21-43(53)44-22-6-12-28-54(44)67)70-58-32-16-10-26-48(58)50-36-34-40-18-2-4-20-42(40)60(50)70/h1-36H
InChIKeyCNOHYIQSOAUNSE-UHFFFAOYSA-N
XLogP16.12
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
CID 121303127
4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 163759415
2,4,5-tri(carbazol-9-yl)-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166855757
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 166856107
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282558
2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167282595

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile (CID 167257765) is 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3ccccc3c21.
What is the InChIKey of 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is CNOHYIQSOAUNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6/c65-37-51-61(69-57-31-15-9-25-47(57)49-35-33-39-17-1-3-19-41(39)59(49)69)52(38-66)63(68-55-29-13-7-23-45(55)46-24-8-14-30-56(46)68)64(62(51)67-53-27-11-5-21-43(53)44-22-6-12-28-54(44)67)70-58-32-16-10-26-48(58)50-36-34-40-18-2-4-20-42(40)60(50)70/h1-36H.
What are the key properties of 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile?
2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 889.03 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167257765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).