4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile

C66H32N10 — CID 129312900

IUPAC4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C66H32N10/c67-33-47-49(35-69)63(73-53-25-9-1-17-39(53)40-18-2-10-26-54(40)73)61(64(50(47)36-70)74-55-27-11-3-19-41(55)42-20-4-12-28-56(42)74)62-65(75-57-29-13-5-21-43(57)44-22-6-14-30-58(44)75)51(37-71)48(34-68)52(38-72)66(62)76-59-31-15-7-23-45(59)46-24-8-16-32-60(46)76/h1-32H
InChIKeyLULUJGMVVWOPDE-UHFFFAOYSA-N
MW965.05 g/mol
LogP14.97
Rot. Bonds5

About 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile

4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile (PubChem CID 129312900) has the molecular formula C66H32N10 and a molecular weight of 965.05 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
PubChem CID129312900
Molecular FormulaC66H32N10
Molecular Weight965.05 g/mol
Exact Mass964.28
IUPAC Name4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C66H32N10/c67-33-47-49(35-69)63(73-53-25-9-1-17-39(53)40-18-2-10-26-54(40)73)61(64(50(47)36-70)74-55-27-11-3-19-41(55)42-20-4-12-28-56(42)74)62-65(75-57-29-13-5-21-43(57)44-22-6-14-30-58(44)75)51(37-71)48(34-68)52(38-72)66(62)76-59-31-15-7-23-45(59)46-24-8-16-32-60(46)76/h1-32H
InChIKeyLULUJGMVVWOPDE-UHFFFAOYSA-N
XLogP14.97
TPSA162.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.05
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
CID 164819632
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2,4,6-tri(carbazol-9-yl)pyridine-3,5-dicarbonitrile
CID 149222859
3,6-di(carbazol-9-yl)-2-[3,6-di(carbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 129313217
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
CID 121303121
4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile
CID 139550439
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
CID 164819616

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile (CID 129312900) is 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(C#N)c(C#N)c2-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1C#N.
What is the InChIKey of 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile?
The InChIKey is LULUJGMVVWOPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H32N10/c67-33-47-49(35-69)63(73-53-25-9-1-17-39(53)40-18-2-10-26-54(40)73)61(64(50(47)36-70)74-55-27-11-3-19-41(55)42-20-4-12-28-56(42)74)62-65(75-57-29-13-5-21-43(57)44-22-6-14-30-58(44)75)51(37-71)48(34-68)52(38-72)66(62)76-59-31-15-7-23-45(59)46-24-8-16-32-60(46)76/h1-32H.
What are the key properties of 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile?
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile has a molecular weight of 965.05 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile is sourced from PubChem (CID 129312900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).