3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile

C50H30N4 — CID 161364432

IUPAC3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C50H30N4/c1-52-40-25-33(32-51)26-42(31-40)54-49-22-18-37(35-13-7-3-8-14-35)28-44(49)46-30-39(20-24-50(46)54)38-19-23-48-45(29-38)43-27-36(34-11-5-2-6-12-34)17-21-47(43)53(48)41-15-9-4-10-16-41/h2-31H
InChIKeyYFACLSUNVUZNTE-UHFFFAOYSA-N
MW686.82 g/mol
LogP13.30
Rot. Bonds5

About 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile

3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile (PubChem CID 161364432) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
PubChem CID161364432
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C50H30N4/c1-52-40-25-33(32-51)26-42(31-40)54-49-22-18-37(35-13-7-3-8-14-35)28-44(49)46-30-39(20-24-50(46)54)38-19-23-48-45(29-38)43-27-36(34-11-5-2-6-12-34)17-21-47(43)53(48)41-15-9-4-10-16-41/h2-31H
InChIKeyYFACLSUNVUZNTE-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

2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
CID 140769156
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
3-(3-isocyano-5-phenylphenyl)-9-phenyl-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(3-triphenylsilylphenyl)carbazole-3-carbonitrile
CID 158088648

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile (CID 161364432) is 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1.
What is the InChIKey of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The InChIKey is YFACLSUNVUZNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-52-40-25-33(32-51)26-42(31-40)54-49-22-18-37(35-13-7-3-8-14-35)28-44(49)46-30-39(20-24-50(46)54)38-19-23-48-45(29-38)43-27-36(34-11-5-2-6-12-34)17-21-47(43)53(48)41-15-9-4-10-16-41/h2-31H.
What are the key properties of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile 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 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 161364432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).