2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile

C68H36N6O2 — CID 156680149

IUPAC2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C68H36N6O2/c1-70-64-65(73-56-30-14-6-22-43(56)47-36-62-49(34-58(47)73)45-24-8-16-32-60(45)75-62)51(38-69)66(71-52-26-10-2-18-39(52)40-19-3-11-27-53(40)71)68(67(64)72-54-28-12-4-20-41(54)42-21-5-13-29-55(42)72)74-57-31-15-7-23-44(57)48-37-63-50(35-59(48)74)46-25-9-17-33-61(46)76-63/h2-37H
InChIKeyVGZODCDWWXLIQD-UHFFFAOYSA-N
MW969.08 g/mol
LogP18.30
Rot. Bonds4

About 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile

2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile (PubChem CID 156680149) has the molecular formula C68H36N6O2 and a molecular weight of 969.08 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
PubChem CID156680149
Molecular FormulaC68H36N6O2
Molecular Weight969.08 g/mol
Exact Mass968.29
IUPAC Name2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C68H36N6O2/c1-70-64-65(73-56-30-14-6-22-43(56)47-36-62-49(34-58(47)73)45-24-8-16-32-60(45)75-62)51(38-69)66(71-52-26-10-2-18-39(52)40-19-3-11-27-53(40)71)68(67(64)72-54-28-12-4-20-41(54)42-21-5-13-29-55(42)72)74-57-31-15-7-23-44(57)48-37-63-50(35-59(48)74)46-25-9-17-33-61(46)76-63/h2-37H
InChIKeyVGZODCDWWXLIQD-UHFFFAOYSA-N
XLogP18.30
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.08
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
CID 156680402
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile (CID 156680149) is 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile?
The InChIKey is VGZODCDWWXLIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N6O2/c1-70-64-65(73-56-30-14-6-22-43(56)47-36-62-49(34-58(47)73)45-24-8-16-32-60(45)75-62)51(38-69)66(71-52-26-10-2-18-39(52)40-19-3-11-27-53(40)71)68(67(64)72-54-28-12-4-20-41(54)42-21-5-13-29-55(42)72)74-57-31-15-7-23-44(57)48-37-63-50(35-59(48)74)46-25-9-17-33-61(46)76-63/h2-37H.
What are the key properties of 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile?
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile has a molecular weight of 969.08 g/mol, XLogP of 18.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 156680149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).