4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile

C65H40N6 — CID 146325148

IUPAC4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4C#N)c3c21
InChIInChI=1S/C65H40N6/c1-65(2)51-27-11-3-19-39(51)47-35-36-48-46-26-10-18-34-58(46)71(61(48)59(47)65)60-49(37-66)62(68-52-28-12-4-20-40(52)41-21-5-13-29-53(41)68)64(70-56-32-16-8-24-44(56)45-25-9-17-33-57(45)70)63(50(60)38-67)69-54-30-14-6-22-42(54)43-23-7-15-31-55(43)69/h3-36H,1-2H3
InChIKeyACNGYOIORROICQ-UHFFFAOYSA-N
MW905.08 g/mol
LogP16.12
Rot. Bonds4

About 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile

4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile (PubChem CID 146325148) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
PubChem CID146325148
Molecular FormulaC65H40N6
Molecular Weight905.08 g/mol
Exact Mass904.33
IUPAC Name4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4C#N)c3c21
InChIInChI=1S/C65H40N6/c1-65(2)51-27-11-3-19-39(51)47-35-36-48-46-26-10-18-34-58(46)71(61(48)59(47)65)60-49(37-66)62(68-52-28-12-4-20-40(52)41-21-5-13-29-53(41)68)64(70-56-32-16-8-24-44(56)45-25-9-17-33-57(45)70)63(50(60)38-67)69-54-30-14-6-22-42(54)43-23-7-15-31-55(43)69/h3-36H,1-2H3
InChIKeyACNGYOIORROICQ-UHFFFAOYSA-N
XLogP16.12
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
4,5-di(carbazol-9-yl)-3-(12,12-dimethyl-9,10-dihydroindeno[2,1-a]carbazol-11-yl)-6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 155064412
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
2,5-di(carbazol-9-yl)-4,6-bis(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-isocyanobenzonitrile;2,5-di(carbazol-9-yl)-4,6-bis(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-3-isocyanobenzonitrile;2,5-di(carbazol-9-yl)-4,6-bis(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 162156345
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile
CID 156680254
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-methylimidazole-4,5-dicarbonitrile
CID 67472811
4,7-bis(12,12-dimethyl-8-phenylindeno[2,1-a]carbazol-11-yl)-2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
CID 122609866
4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
CID 87412129
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 118580626
2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile (CID 146325148) is 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4C#N)c3c21.
What is the InChIKey of 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The InChIKey is ACNGYOIORROICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c1-65(2)51-27-11-3-19-39(51)47-35-36-48-46-26-10-18-34-58(46)71(61(48)59(47)65)60-49(37-66)62(68-52-28-12-4-20-40(52)41-21-5-13-29-53(41)68)64(70-56-32-16-8-24-44(56)45-25-9-17-33-57(45)70)63(50(60)38-67)69-54-30-14-6-22-42(54)43-23-7-15-31-55(43)69/h3-36H,1-2H3.
What are the key properties of 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile?
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile has a molecular weight of 905.08 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 4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).