5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

C62H36N6 — CID 170670790

IUPAC5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C62H36N6/c1-64-51-33-40(38-63)60(39-19-5-2-6-20-39)62(68-55-32-18-14-28-46(55)50-35-48-44-26-12-16-30-53(44)66(57(48)37-59(50)68)42-23-9-4-10-24-42)61(51)67-54-31-17-13-27-45(54)49-34-47-43-25-11-15-29-52(43)65(56(47)36-58(49)67)41-21-7-3-8-22-41/h2-37H
InChIKeyCDUDJTIQVSHPCV-UHFFFAOYSA-N
MW865.01 g/mol
LogP16.16
Rot. Bonds5

About 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (PubChem CID 170670790) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
PubChem CID170670790
Molecular FormulaC62H36N6
Molecular Weight865.01 g/mol
Exact Mass864.30
IUPAC Name5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C62H36N6/c1-64-51-33-40(38-63)60(39-19-5-2-6-20-39)62(68-55-32-18-14-28-46(55)50-35-48-44-26-12-16-30-53(44)66(57(48)37-59(50)68)42-23-9-4-10-24-42)61(51)67-54-31-17-13-27-45(54)49-34-47-43-25-11-15-29-52(43)65(56(47)36-58(49)67)41-21-7-3-8-22-41/h2-37H
InChIKeyCDUDJTIQVSHPCV-UHFFFAOYSA-N
XLogP16.16
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 516.16
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

3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
4-phenyl-5,6-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,3-dicarbonitrile
CID 174169868
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
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162426491
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158031666

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The IUPAC name of 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (CID 170670790) is 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The canonical SMILES for 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The InChIKey is CDUDJTIQVSHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-64-51-33-40(38-63)60(39-19-5-2-6-20-39)62(68-55-32-18-14-28-46(55)50-35-48-44-26-12-16-30-53(44)66(57(48)37-59(50)68)42-23-9-4-10-24-42)61(51)67-54-31-17-13-27-45(54)49-34-47-43-25-11-15-29-52(43)65(56(47)36-58(49)67)41-21-7-3-8-22-41/h2-37H.
What are the key properties of 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile has a molecular weight of 865.01 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-phenyl-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170670790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).