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

C71H65N5 — CID 138715597

IUPAC3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C71H65N5/c1-68(2,3)43-29-33-60-51(37-43)52-38-44(69(4,5)6)30-34-61(52)75(60)66-55(42-72)67(76-62-35-31-45(70(7,8)9)39-53(62)54-40-46(71(10,11)12)32-36-63(54)76)65(74-58-27-19-15-23-49(58)50-24-16-20-28-59(50)74)41-64(66)73-56-25-17-13-21-47(56)48-22-14-18-26-57(48)73/h13-41H,1-12H3
InChIKeyHDZJJQNEKRFAQZ-UHFFFAOYSA-N
MW988.34 g/mol
LogP19.14
Rot. Bonds4

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

3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 138715597) has the molecular formula C71H65N5 and a molecular weight of 988.34 g/mol. Its IUPAC name is 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID138715597
Molecular FormulaC71H65N5
Molecular Weight988.34 g/mol
Exact Mass987.52
IUPAC Name3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C71H65N5/c1-68(2,3)43-29-33-60-51(37-43)52-38-44(69(4,5)6)30-34-61(52)75(60)66-55(42-72)67(76-62-35-31-45(70(7,8)9)39-53(62)54-40-46(71(10,11)12)32-36-63(54)76)65(74-58-27-19-15-23-49(58)50-24-16-20-28-59(50)74)41-64(66)73-56-25-17-13-21-47(56)48-22-14-18-26-57(48)73/h13-41H,1-12H3
InChIKeyHDZJJQNEKRFAQZ-UHFFFAOYSA-N
XLogP19.14
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.34
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile 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 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 138715597) is 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.
What is the InChIKey of 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is HDZJJQNEKRFAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65N5/c1-68(2,3)43-29-33-60-51(37-43)52-38-44(69(4,5)6)30-34-61(52)75(60)66-55(42-72)67(76-62-35-31-45(70(7,8)9)39-53(62)54-40-46(71(10,11)12)32-36-63(54)76)65(74-58-27-19-15-23-49(58)50-24-16-20-28-59(50)74)41-64(66)73-56-25-17-13-21-47(56)48-22-14-18-26-57(48)73/h13-41H,1-12H3.
What are the key properties of 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 988.34 g/mol, XLogP of 19.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(carbazol-9-yl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138715597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).