3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile

C94H56N6 — CID 156680337

IUPAC3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c(cc21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C94H56N6/c1-96-88-75(58-95)89(99-84-52-28-20-44-69(84)73-54-71-63-38-14-22-46-76(63)93(78(71)56-86(73)99,59-30-6-2-7-31-59)60-32-8-3-9-33-60)91(97-80-48-24-16-40-65(80)66-41-17-25-49-81(66)97)92(98-82-50-26-18-42-67(82)68-43-19-27-51-83(68)98)90(88)100-85-53-29-21-45-70(85)74-55-72-64-39-15-23-47-77(64)94(79(72)57-87(74)100,61-34-10-4-11-35-61)62-36-12-5-13-37-62/h2-57H
InChIKeyCLOYZDKRCXGEEB-UHFFFAOYSA-N
MW1269.52 g/mol
LogP23.22
Rot. Bonds8

About 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile

3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile (PubChem CID 156680337) has the molecular formula C94H56N6 and a molecular weight of 1269.52 g/mol. Its IUPAC name is 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile.

Molecular Properties

Compound Name3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
PubChem CID156680337
Molecular FormulaC94H56N6
Molecular Weight1269.52 g/mol
Exact Mass1268.46
IUPAC Name3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c(cc21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C94H56N6/c1-96-88-75(58-95)89(99-84-52-28-20-44-69(84)73-54-71-63-38-14-22-46-76(63)93(78(71)56-86(73)99,59-30-6-2-7-31-59)60-32-8-3-9-33-60)91(97-80-48-24-16-40-65(80)66-41-17-25-49-81(66)97)92(98-82-50-26-18-42-67(82)68-43-19-27-51-83(68)98)90(88)100-85-53-29-21-45-70(85)74-55-72-64-39-15-23-47-77(64)94(79(72)57-87(74)100,61-34-10-4-11-35-61)62-36-12-5-13-37-62/h2-57H
InChIKeyCLOYZDKRCXGEEB-UHFFFAOYSA-N
XLogP23.22
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.52
LogP ≤ 523.22
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

2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile
CID 156680308
2,4,5-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 156680190
3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile
CID 156680254
2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile
CID 140794206
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
2,5-bis(11,11-diphenylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166572309
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
CID 140701449
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348

Frequently Asked Questions

What is the IUPAC name of 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile?
The IUPAC name of 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile (CID 156680337) is 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile.
What is the SMILES notation for 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile?
The canonical SMILES for 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c(cc21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3.
What is the InChIKey of 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile?
The InChIKey is CLOYZDKRCXGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H56N6/c1-96-88-75(58-95)89(99-84-52-28-20-44-69(84)73-54-71-63-38-14-22-46-76(63)93(78(71)56-86(73)99,59-30-6-2-7-31-59)60-32-8-3-9-33-60)91(97-80-48-24-16-40-65(80)66-41-17-25-49-81(66)97)92(98-82-50-26-18-42-67(82)68-43-19-27-51-83(68)98)90(88)100-85-53-29-21-45-70(85)74-55-72-64-39-15-23-47-77(64)94(79(72)57-87(74)100,61-34-10-4-11-35-61)62-36-12-5-13-37-62/h2-57H.
What are the key properties of 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile?
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile has a molecular weight of 1269.52 g/mol, XLogP of 23.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).