2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile

C68H40N6 — CID 140728568

IUPAC2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C68H40N6/c1-70-60-41-56(43-26-30-46(31-27-43)71-65-24-12-6-18-54(65)58-39-48(34-36-67(58)71)73-61-20-8-2-14-50(61)51-15-3-9-21-62(51)73)45(42-69)38-57(60)44-28-32-47(33-29-44)72-66-25-13-7-19-55(66)59-40-49(35-37-68(59)72)74-63-22-10-4-16-52(63)53-17-5-11-23-64(53)74/h2-41H
InChIKeyADWUTHAIXCRLIJ-UHFFFAOYSA-N
MW941.11 g/mol
LogP17.83
Rot. Bonds6

About 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile

2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile (PubChem CID 140728568) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
PubChem CID140728568
Molecular FormulaC68H40N6
Molecular Weight941.11 g/mol
Exact Mass940.33
IUPAC Name2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
InChIInChI=1S/C68H40N6/c1-70-60-41-56(43-26-30-46(31-27-43)71-65-24-12-6-18-54(65)58-39-48(34-36-67(58)71)73-61-20-8-2-14-50(61)51-15-3-9-21-62(51)73)45(42-69)38-57(60)44-28-32-47(33-29-44)72-66-25-13-7-19-55(66)59-40-49(35-37-68(59)72)74-63-22-10-4-16-52(63)53-17-5-11-23-64(53)74/h2-41H
InChIKeyADWUTHAIXCRLIJ-UHFFFAOYSA-N
XLogP17.83
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.11
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile
CID 140779438
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
CID 140779404
2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-isocyanobenzonitrile
CID 140779345
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile
CID 140779326
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 140779790
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 140779371
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-3-isocyanophenyl]pyrimidin-4-yl]benzonitrile
CID 159647613
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile?
The IUPAC name of 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile (CID 140728568) is 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.
What is the InChIKey of 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile?
The InChIKey is ADWUTHAIXCRLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6/c1-70-60-41-56(43-26-30-46(31-27-43)71-65-24-12-6-18-54(65)58-39-48(34-36-67(58)71)73-61-20-8-2-14-50(61)51-15-3-9-21-62(51)73)45(42-69)38-57(60)44-28-32-47(33-29-44)72-66-25-13-7-19-55(66)59-40-49(35-37-68(59)72)74-63-22-10-4-16-52(63)53-17-5-11-23-64(53)74/h2-41H.
What are the key properties of 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile?
2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile has a molecular weight of 941.11 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140728568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).