2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile

C63H37N5 — CID 121303121

IUPAC2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#Cc2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C63H37N5/c64-40-51-62(67-56-34-16-8-26-46(56)47-27-9-17-35-57(47)67)60(65-52-30-12-4-22-42(52)43-23-5-13-31-53(43)65)50(39-38-41-20-2-1-3-21-41)61(66-54-32-14-6-24-44(54)45-25-7-15-33-55(45)66)63(51)68-58-36-18-10-28-48(58)49-29-11-19-37-59(49)68/h1-37H
InChIKeyLTRKAFLWQKGMNV-UHFFFAOYSA-N
MW864.02 g/mol
LogP15.35
Rot. Bonds4

About 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile

2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile (PubChem CID 121303121) has the molecular formula C63H37N5 and a molecular weight of 864.02 g/mol. Its IUPAC name is 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
PubChem CID121303121
Molecular FormulaC63H37N5
Molecular Weight864.02 g/mol
Exact Mass863.30
IUPAC Name2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#Cc2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C63H37N5/c64-40-51-62(67-56-34-16-8-26-46(56)47-27-9-17-35-57(47)67)60(65-52-30-12-4-22-42(52)43-23-5-13-31-53(43)65)50(39-38-41-20-2-1-3-21-41)61(66-54-32-14-6-24-44(54)45-25-7-15-33-55(45)66)63(51)68-58-36-18-10-28-48(58)49-29-11-19-37-59(49)68/h1-37H
InChIKeyLTRKAFLWQKGMNV-UHFFFAOYSA-N
XLogP15.35
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,4,6-tri(carbazol-9-yl)pyridine-3,5-dicarbonitrile
CID 149222859
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-tri(carbazol-9-yl)-9-phenylcarbazole-1-carbonitrile
CID 155131709

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile (CID 121303121) is 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#Cc2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile?
The InChIKey is LTRKAFLWQKGMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5/c64-40-51-62(67-56-34-16-8-26-46(56)47-27-9-17-35-57(47)67)60(65-52-30-12-4-22-42(52)43-23-5-13-31-53(43)65)50(39-38-41-20-2-1-3-21-41)61(66-54-32-14-6-24-44(54)45-25-7-15-33-55(45)66)63(51)68-58-36-18-10-28-48(58)49-29-11-19-37-59(49)68/h1-37H.
What are the key properties of 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile?
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile has a molecular weight of 864.02 g/mol, XLogP of 15.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile is sourced from PubChem (CID 121303121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).