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

C87H97N5 — CID 135132838

IUPAC2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C87H97N5/c1-80(2,3)51-25-33-68-59(41-51)60-42-52(81(4,5)6)26-34-69(60)89(68)76-49-77(90-70-35-27-53(82(7,8)9)43-61(70)62-44-54(83(10,11)12)28-36-71(62)90)79(92-74-39-31-57(86(19,20)21)47-65(74)66-48-58(87(22,23)24)32-40-75(66)92)67(50-88)78(76)91-72-37-29-55(84(13,14)15)45-63(72)64-46-56(85(16,17)18)30-38-73(64)91/h25-49H,1-24H3
InChIKeyVUUZCXZPRBJDHJ-UHFFFAOYSA-N
MW1212.77 g/mol
LogP24.33
Rot. Bonds4

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

2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 135132838) has the molecular formula C87H97N5 and a molecular weight of 1212.77 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID135132838
Molecular FormulaC87H97N5
Molecular Weight1212.77 g/mol
Exact Mass1211.77
IUPAC Name2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C87H97N5/c1-80(2,3)51-25-33-68-59(41-51)60-42-52(81(4,5)6)26-34-69(60)89(68)76-49-77(90-70-35-27-53(82(7,8)9)43-61(70)62-44-54(83(10,11)12)28-36-71(62)90)79(92-74-39-31-57(86(19,20)21)47-65(74)66-48-58(87(22,23)24)32-40-75(66)92)67(50-88)78(76)91-72-37-29-55(84(13,14)15)45-63(72)64-46-56(85(16,17)18)30-38-73(64)91/h25-49H,1-24H3
InChIKeyVUUZCXZPRBJDHJ-UHFFFAOYSA-N
XLogP24.33
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.77
LogP ≤ 524.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 135132838) is 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is VUUZCXZPRBJDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H97N5/c1-80(2,3)51-25-33-68-59(41-51)60-42-52(81(4,5)6)26-34-69(60)89(68)76-49-77(90-70-35-27-53(82(7,8)9)43-61(70)62-44-54(83(10,11)12)28-36-71(62)90)79(92-74-39-31-57(86(19,20)21)47-65(74)66-48-58(87(22,23)24)32-40-75(66)92)67(50-88)78(76)91-72-37-29-55(84(13,14)15)45-63(72)64-46-56(85(16,17)18)30-38-73(64)91/h25-49H,1-24H3.
What are the key properties of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1212.77 g/mol, XLogP of 24.33, 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-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 135132838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).