2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile

C69H46N6 — CID 139523736

IUPAC2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile
SMILESCCN(c1ccccc1)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C69H46N6/c1-2-71(45-24-4-3-5-25-45)66-55(44-70)67(73-58-37-17-8-28-48(58)49-29-9-18-38-59(49)73)69(75-62-41-21-12-32-52(62)53-33-13-22-42-63(53)75)65(68(66)74-60-39-19-10-30-50(60)51-31-11-20-40-61(51)74)54-34-14-23-43-64(54)72-56-35-15-6-26-46(56)47-27-7-16-36-57(47)72/h3-43H,2H2,1H3
InChIKeyDZECKSIHZAVKSK-UHFFFAOYSA-N
MW959.17 g/mol
LogP17.77
Rot. Bonds8

About 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile

2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile (PubChem CID 139523736) has the molecular formula C69H46N6 and a molecular weight of 959.17 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile.

Molecular Properties

Compound Name2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile
PubChem CID139523736
Molecular FormulaC69H46N6
Molecular Weight959.17 g/mol
Exact Mass958.38
IUPAC Name2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile
SMILESCCN(c1ccccc1)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C69H46N6/c1-2-71(45-24-4-3-5-25-45)66-55(44-70)67(73-58-37-17-8-28-48(58)49-29-9-18-38-59(49)73)69(75-62-41-21-12-32-52(62)53-33-13-22-42-63(53)75)65(68(66)74-60-39-19-10-30-50(60)51-31-11-20-40-61(51)74)54-34-14-23-43-64(54)72-56-35-15-6-26-46(56)47-27-7-16-36-57(47)72/h3-43H,2H2,1H3
InChIKeyDZECKSIHZAVKSK-UHFFFAOYSA-N
XLogP17.77
TPSA46.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrafluorobenzonitrile
CID 139507239
3,5-di(carbazol-9-yl)-4-(2-phenoxazin-10-ylphenyl)-2,6-diphenylbenzonitrile
CID 137369277
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
CID 164819632
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
2-[2,3-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129303673
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile?
The IUPAC name of 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile (CID 139523736) is 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile.
What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile?
The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile is CCN(c1ccccc1)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile?
The InChIKey is DZECKSIHZAVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N6/c1-2-71(45-24-4-3-5-25-45)66-55(44-70)67(73-58-37-17-8-28-48(58)49-29-9-18-38-59(49)73)69(75-62-41-21-12-32-52(62)53-33-13-22-42-63(53)75)65(68(66)74-60-39-19-10-30-50(60)51-31-11-20-40-61(51)74)54-34-14-23-43-64(54)72-56-35-15-6-26-46(56)47-27-7-16-36-57(47)72/h3-43H,2H2,1H3.
What are the key properties of 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile?
2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile has a molecular weight of 959.17 g/mol, XLogP of 17.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile is sourced from PubChem (CID 139523736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).