2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile

C78H44N6 — CID 121303127

IUPAC2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccc5ccccc5c43)c(-n3c4ccccc4c4ccc5ccccc5c43)c(C#N)c(-n3c4ccccc4c4ccc5ccccc5c43)c2-n2c3ccccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C78H44N6/c79-45-47-33-35-52(36-34-47)70-77(83-68-31-15-11-27-59(68)63-43-39-50-19-3-7-23-55(50)73(63)83)75(81-66-29-13-9-25-57(66)61-41-37-48-17-1-5-21-53(48)71(61)81)65(46-80)76(82-67-30-14-10-26-58(67)62-42-38-49-18-2-6-22-54(49)72(62)82)78(70)84-69-32-16-12-28-60(69)64-44-40-51-20-4-8-24-56(51)74(64)84/h1-44H
InChIKeyQJIHVTMROGOKBR-UHFFFAOYSA-N
MW1065.25 g/mol
LogP20.10
Rot. Bonds5

About 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile

2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile (PubChem CID 121303127) has the molecular formula C78H44N6 and a molecular weight of 1065.25 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
PubChem CID121303127
Molecular FormulaC78H44N6
Molecular Weight1065.25 g/mol
Exact Mass1064.36
IUPAC Name2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccc5ccccc5c43)c(-n3c4ccccc4c4ccc5ccccc5c43)c(C#N)c(-n3c4ccccc4c4ccc5ccccc5c43)c2-n2c3ccccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C78H44N6/c79-45-47-33-35-52(36-34-47)70-77(83-68-31-15-11-27-59(68)63-43-39-50-19-3-7-23-55(50)73(63)83)75(81-66-29-13-9-25-57(66)61-41-37-48-17-1-5-21-53(48)71(61)81)65(46-80)76(82-67-30-14-10-26-58(67)62-42-38-49-18-2-6-22-54(49)72(62)82)78(70)84-69-32-16-12-28-60(69)64-44-40-51-20-4-8-24-56(51)74(64)84/h1-44H
InChIKeyQJIHVTMROGOKBR-UHFFFAOYSA-N
XLogP20.10
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.25
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
3,5-bis(benzo[c]carbazol-7-yl)-2,4,6-tris(4-cyanophenyl)benzonitrile
CID 118051776
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
4,5-bis(benzo[a]carbazol-11-yl)-6-(11H-benzo[a]fluoren-11-ylmethyl)-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 163759415
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile (CID 121303127) is 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile is N#Cc1ccc(-c2c(-n3c4ccccc4c4ccc5ccccc5c43)c(-n3c4ccccc4c4ccc5ccccc5c43)c(C#N)c(-n3c4ccccc4c4ccc5ccccc5c43)c2-n2c3ccccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile?
The InChIKey is QJIHVTMROGOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N6/c79-45-47-33-35-52(36-34-47)70-77(83-68-31-15-11-27-59(68)63-43-39-50-19-3-7-23-55(50)73(63)83)75(81-66-29-13-9-25-57(66)61-41-37-48-17-1-5-21-53(48)71(61)81)65(46-80)76(82-67-30-14-10-26-58(67)62-42-38-49-18-2-6-22-54(49)72(62)82)78(70)84-69-32-16-12-28-60(69)64-44-40-51-20-4-8-24-56(51)74(64)84/h1-44H.
What are the key properties of 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile?
2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile has a molecular weight of 1065.25 g/mol, XLogP of 20.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile is sourced from PubChem (CID 121303127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).