5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

C52H30N4 — CID 153462263

IUPAC5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21
InChIInChI=1S/C52H30N4/c1-54-44-30-39(32-53)49(55-45-24-22-37(33-12-4-2-5-13-33)28-42(45)51-40-18-10-8-16-35(40)20-26-47(51)55)31-50(44)56-46-25-23-38(34-14-6-3-7-15-34)29-43(46)52-41-19-11-9-17-36(41)21-27-48(52)56/h2-31H
InChIKeyPZGHGEGZPLJGSX-UHFFFAOYSA-N
MW710.84 g/mol
LogP13.94
Rot. Bonds4

About 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (PubChem CID 153462263) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.

Molecular Properties

Compound Name5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
PubChem CID153462263
Molecular FormulaC52H30N4
Molecular Weight710.84 g/mol
Exact Mass710.25
IUPAC Name5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21
InChIInChI=1S/C52H30N4/c1-54-44-30-39(32-53)49(55-45-24-22-37(33-12-4-2-5-13-33)28-42(45)51-40-18-10-8-16-35(40)20-26-47(51)55)31-50(44)56-46-25-23-38(34-14-6-3-7-15-34)29-43(46)52-41-19-11-9-17-36(41)21-27-48(52)56/h2-31H
InChIKeyPZGHGEGZPLJGSX-UHFFFAOYSA-N
XLogP13.94
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
2,5-bis(8-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(11-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 157163741
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349
2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462253
5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462451
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138
4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile
CID 153462703
5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462687
5-benzo[c]carbazol-7-yl-2-[10-(9,9-dimethylfluoren-2-yl)benzo[c]carbazol-7-yl]-4-isocyanobenzonitrile
CID 153462509
4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 153462165

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The IUPAC name of 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (CID 153462263) is 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.
What is the SMILES notation for 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The canonical SMILES for 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)cc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3ccc21.
What is the InChIKey of 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
The InChIKey is PZGHGEGZPLJGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-54-44-30-39(32-53)49(55-45-24-22-37(33-12-4-2-5-13-33)28-42(45)51-40-18-10-8-16-35(40)20-26-47(51)55)31-50(44)56-46-25-23-38(34-14-6-3-7-15-34)29-43(46)52-41-19-11-9-17-36(41)21-27-48(52)56/h2-31H.
What are the key properties of 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?
5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile has a molecular weight of 710.84 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 153462263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).