2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile

C88H96N6 — CID 138715447

IUPAC2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-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/C88H96N6/c1-81(2,3)51-25-33-69-59(41-51)60-42-52(82(4,5)6)26-34-70(60)91(69)77-67(49-89)79(93-73-37-29-55(85(13,14)15)45-63(73)64-46-56(86(16,17)18)30-38-74(64)93)80(94-75-39-31-57(87(19,20)21)47-65(75)66-48-58(88(22,23)24)32-40-76(66)94)68(50-90)78(77)92-71-35-27-53(83(7,8)9)43-61(71)62-44-54(84(10,11)12)28-36-72(62)92/h25-48H,1-24H3
InChIKeyCQURZDSEPSHGIF-UHFFFAOYSA-N
MW1237.78 g/mol
LogP24.20
Rot. Bonds4

About 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile

2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 138715447) has the molecular formula C88H96N6 and a molecular weight of 1237.78 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID138715447
Molecular FormulaC88H96N6
Molecular Weight1237.78 g/mol
Exact Mass1236.77
IUPAC Name2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-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/C88H96N6/c1-81(2,3)51-25-33-69-59(41-51)60-42-52(82(4,5)6)26-34-70(60)91(69)77-67(49-89)79(93-73-37-29-55(85(13,14)15)45-63(73)64-46-56(86(16,17)18)30-38-74(64)93)80(94-75-39-31-57(87(19,20)21)47-65(75)66-48-58(88(22,23)24)32-40-76(66)94)68(50-90)78(77)92-71-35-27-53(83(7,8)9)43-61(71)62-44-54(84(10,11)12)28-36-72(62)92/h25-48H,1-24H3
InChIKeyCQURZDSEPSHGIF-UHFFFAOYSA-N
XLogP24.20
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.78
LogP ≤ 524.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 138715447) is 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-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)benzene-1,4-dicarbonitrile?
The InChIKey is CQURZDSEPSHGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H96N6/c1-81(2,3)51-25-33-69-59(41-51)60-42-52(82(4,5)6)26-34-70(60)91(69)77-67(49-89)79(93-73-37-29-55(85(13,14)15)45-63(73)64-46-56(86(16,17)18)30-38-74(64)93)80(94-75-39-31-57(87(19,20)21)47-65(75)66-48-58(88(22,23)24)32-40-76(66)94)68(50-90)78(77)92-71-35-27-53(83(7,8)9)43-61(71)62-44-54(84(10,11)12)28-36-72(62)92/h25-48H,1-24H3.
What are the key properties of 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1237.78 g/mol, XLogP of 24.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 138715447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).