5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

C62H34N4O2 — CID 168824358

IUPAC5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C62H34N4O2/c1-64-49-35-42(36-63)59(65-50-29-25-40(37-15-5-2-6-16-37)33-47(50)57-52(65)31-27-45-43-21-11-13-23-54(43)67-61(45)57)56(39-19-9-4-10-20-39)60(49)66-51-30-26-41(38-17-7-3-8-18-38)34-48(51)58-53(66)32-28-46-44-22-12-14-24-55(44)68-62(46)58/h2-35H
InChIKeyBZTUXODFJDAFEH-UHFFFAOYSA-N
MW866.98 g/mol
LogP17.10
Rot. Bonds5

About 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 168824358) has the molecular formula C62H34N4O2 and a molecular weight of 866.98 g/mol. Its IUPAC name is 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
PubChem CID168824358
Molecular FormulaC62H34N4O2
Molecular Weight866.98 g/mol
Exact Mass866.27
IUPAC Name5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C62H34N4O2/c1-64-49-35-42(36-63)59(65-50-29-25-40(37-15-5-2-6-16-37)33-47(50)57-52(65)31-27-45-43-21-11-13-23-54(43)67-61(45)57)56(39-19-9-4-10-20-39)60(49)66-51-30-26-41(38-17-7-3-8-18-38)34-48(51)58-53(66)32-28-46-44-22-12-14-24-55(44)68-62(46)58/h2-35H
InChIKeyBZTUXODFJDAFEH-UHFFFAOYSA-N
XLogP17.10
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-2,4-bis(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-phenylbenzonitrile
CID 168824359
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462015
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
5-[4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
CID 176615562
5-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6-isocyano-2-phenyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-c]carbazole
CID 176615595
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 153461832
5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
CID 140745819
6-isocyano-3,5-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 140745717
2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462388
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The IUPAC name of 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (CID 168824358) is 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The canonical SMILES for 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The InChIKey is BZTUXODFJDAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4O2/c1-64-49-35-42(36-63)59(65-50-29-25-40(37-15-5-2-6-16-37)33-47(50)57-52(65)31-27-45-43-21-11-13-23-54(43)67-61(45)57)56(39-19-9-4-10-20-39)60(49)66-51-30-26-41(38-17-7-3-8-18-38)34-48(51)58-53(66)32-28-46-44-22-12-14-24-55(44)68-62(46)58/h2-35H.
What are the key properties of 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 866.98 g/mol, XLogP of 17.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3-phenyl-2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 168824358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).