6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile

C50H30N4 — CID 163411233

IUPAC6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)cc(-c2cccc3c2c2ccc4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C50H30N4/c1-52-48-41(33-17-6-2-7-18-33)31-42(43(32-51)46(48)34-19-8-3-9-20-34)38-26-16-28-45-47(38)40-30-29-39-37-25-14-15-27-44(37)53(35-21-10-4-11-22-35)49(39)50(40)54(45)36-23-12-5-13-24-36/h2-31H
InChIKeyHBDXAGUQCZGQFZ-UHFFFAOYSA-N
MW686.82 g/mol
LogP13.30
Rot. Bonds5

About 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile

6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile (PubChem CID 163411233) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile.

Molecular Properties

Compound Name6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile
PubChem CID163411233
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)cc(-c2cccc3c2c2ccc4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C50H30N4/c1-52-48-41(33-17-6-2-7-18-33)31-42(43(32-51)46(48)34-19-8-3-9-20-34)38-26-16-28-45-47(38)40-30-29-39-37-25-14-15-27-44(37)53(35-21-10-4-11-22-35)49(39)50(40)54(45)36-23-12-5-13-24-36/h2-31H
InChIKeyHBDXAGUQCZGQFZ-UHFFFAOYSA-N
XLogP13.30
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 513.30
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-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163474960
4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163662215
4-[3-cyano-4-(5,12-diphenylindolo[3,2-c]carbazol-2-yl)phenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile;4-[3-cyano-4-(5,12-diphenylindolo[2,3-g]carbazol-3-yl)phenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile;4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163474958
4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170670751
4-carbazol-9-yl-2-(7,23-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519102
2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 162486195
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(4-phenylcarbazol-9-yl)benzonitrile
CID 170778524
2-(5,9-diphenylcarbazol-1-yl)benzene-1,3-dicarbonitrile
CID 155357386
4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole
CID 163524008
2,6-diphenyl-3,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137368903
2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
CID 172519295
5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336215

Frequently Asked Questions

What is the IUPAC name of 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile?
The IUPAC name of 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile (CID 163411233) is 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile.
What is the SMILES notation for 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile?
The canonical SMILES for 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)cc(-c2cccc3c2c2ccc4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile?
The InChIKey is HBDXAGUQCZGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-52-48-41(33-17-6-2-7-18-33)31-42(43(32-51)46(48)34-19-8-3-9-20-34)38-26-16-28-45-47(38)40-30-29-39-37-25-14-15-27-44(37)53(35-21-10-4-11-22-35)49(39)50(40)54(45)36-23-12-5-13-24-36/h2-31H.
What are the key properties of 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile?
6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile has a molecular weight of 686.82 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile is sourced from PubChem (CID 163411233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).