2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile

C67H57N5 — CID 146343068

IUPAC2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
SMILESCC(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C(C)C)ccc21
InChIInChI=1S/C67H57N5/c1-39(2)43-25-29-60-51(33-43)47-17-9-13-21-56(47)69(60)64-37-65(70-57-22-14-10-18-48(57)52-34-44(40(3)4)26-30-61(52)70)67(72-59-24-16-12-20-50(59)54-36-46(42(7)8)28-32-63(54)72)55(38-68)66(64)71-58-23-15-11-19-49(58)53-35-45(41(5)6)27-31-62(53)71/h9-37,39-42H,1-8H3
InChIKeyXOCLYKZICPMEHR-UHFFFAOYSA-N
MW932.23 g/mol
LogP18.44
Rot. Bonds8

About 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile

2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 146343068) has the molecular formula C67H57N5 and a molecular weight of 932.23 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
PubChem CID146343068
Molecular FormulaC67H57N5
Molecular Weight932.23 g/mol
Exact Mass931.46
IUPAC Name2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
SMILESCC(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C(C)C)ccc21
InChIInChI=1S/C67H57N5/c1-39(2)43-25-29-60-51(33-43)47-17-9-13-21-56(47)69(60)64-37-65(70-57-22-14-10-18-48(57)52-34-44(40(3)4)26-30-61(52)70)67(72-59-24-16-12-20-50(59)54-36-46(42(7)8)28-32-63(54)72)55(38-68)66(64)71-58-23-15-11-19-49(58)53-35-45(41(5)6)27-31-62(53)71/h9-37,39-42H,1-8H3
InChIKeyXOCLYKZICPMEHR-UHFFFAOYSA-N
XLogP18.44
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.23
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile
CID 139550439
2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 146342976
3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 167381573
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
3,5-di(dibenzothiophen-4-yl)-2,6-bis[3,6-di(propan-2-yl)carbazol-9-yl]-4-(4-propan-2-ylphenyl)benzonitrile
CID 146631086
3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 166922874
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3-di(carbazol-9-yl)dibenzothiophene-1-carbonitrile
CID 155131519
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
CID 146520505
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile (CID 146343068) is 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile is CC(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C(C)C)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is XOCLYKZICPMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57N5/c1-39(2)43-25-29-60-51(33-43)47-17-9-13-21-56(47)69(60)64-37-65(70-57-22-14-10-18-48(57)52-34-44(40(3)4)26-30-61(52)70)67(72-59-24-16-12-20-50(59)54-36-46(42(7)8)28-32-63(54)72)55(38-68)66(64)71-58-23-15-11-19-49(58)53-35-45(41(5)6)27-31-62(53)71/h9-37,39-42H,1-8H3.
What are the key properties of 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile?
2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 932.23 g/mol, XLogP of 18.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146343068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).