2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

C95H81N5 — CID 168845283

IUPAC2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C95H81N5/c1-92(2,3)67-37-45-84-75(53-67)76-54-68(93(4,5)6)38-46-85(76)99(84)90-79(58-96)91(100-86-47-39-69(94(7,8)9)55-77(86)78-56-70(95(10,11)12)40-48-87(78)100)89(98-82-43-35-65(61-29-21-15-22-30-61)51-73(82)74-52-66(36-44-83(74)98)62-31-23-16-24-32-62)57-88(90)97-80-41-33-63(59-25-17-13-18-26-59)49-71(80)72-50-64(34-42-81(72)97)60-27-19-14-20-28-60/h13-57H,1-12H3
InChIKeyGHWZITORVHZFGC-UHFFFAOYSA-N
MW1292.73 g/mol
LogP25.80
Rot. Bonds8

About 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 168845283) has the molecular formula C95H81N5 and a molecular weight of 1292.73 g/mol. Its IUPAC name is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID168845283
Molecular FormulaC95H81N5
Molecular Weight1292.73 g/mol
Exact Mass1291.65
IUPAC Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C95H81N5/c1-92(2,3)67-37-45-84-75(53-67)76-54-68(93(4,5)6)38-46-85(76)99(84)90-79(58-96)91(100-86-47-39-69(94(7,8)9)55-77(86)78-56-70(95(10,11)12)40-48-87(78)100)89(98-82-43-35-65(61-29-21-15-22-30-61)51-73(82)74-52-66(36-44-83(74)98)62-31-23-16-24-32-62)57-88(90)97-80-41-33-63(59-25-17-13-18-26-59)49-71(80)72-50-64(34-42-81(72)97)60-27-19-14-20-28-60/h13-57H,1-12H3
InChIKeyGHWZITORVHZFGC-UHFFFAOYSA-N
XLogP25.80
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.73
LogP ≤ 525.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 155178235
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
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
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 168845283) is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is GHWZITORVHZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H81N5/c1-92(2,3)67-37-45-84-75(53-67)76-54-68(93(4,5)6)38-46-85(76)99(84)90-79(58-96)91(100-86-47-39-69(94(7,8)9)55-77(86)78-56-70(95(10,11)12)40-48-87(78)100)89(98-82-43-35-65(61-29-21-15-22-30-61)51-73(82)74-52-66(36-44-83(74)98)62-31-23-16-24-32-62)57-88(90)97-80-41-33-63(59-25-17-13-18-26-59)49-71(80)72-50-64(34-42-81(72)97)60-27-19-14-20-28-60/h13-57H,1-12H3.
What are the key properties of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 1292.73 g/mol, XLogP of 25.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 168845283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).