3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile

C52H31N3 — CID 167336401

IUPAC3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-c2cc(C#N)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C52H31N3/c1-54-41-30-38(36-16-13-17-42(32-36)55-49-24-11-9-18-43(49)44-19-10-12-25-50(44)55)28-39(31-41)37-26-34(33-53)27-40(29-37)52-47-22-7-5-20-45(47)51(35-14-3-2-4-15-35)46-21-6-8-23-48(46)52/h2-32H
InChIKeyZKDISEKNDRCCFH-UHFFFAOYSA-N
MW697.84 g/mol
LogP14.18
Rot. Bonds5

About 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile

3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 167336401) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
PubChem CID167336401
Molecular FormulaC52H31N3
Molecular Weight697.84 g/mol
Exact Mass697.25
IUPAC Name3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-c2cc(C#N)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C52H31N3/c1-54-41-30-38(36-16-13-17-42(32-36)55-49-24-11-9-18-43(49)44-19-10-12-25-50(44)55)28-39(31-41)37-26-34(33-53)27-40(29-37)52-47-22-7-5-20-45(47)51(35-14-3-2-4-15-35)46-21-6-8-23-48(46)52/h2-32H
InChIKeyZKDISEKNDRCCFH-UHFFFAOYSA-N
XLogP14.18
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]phenyl]carbazole-3-carbonitrile
CID 170522027
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
3-(2-carbazol-9-ylcarbazol-9-yl)-5-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(2-carbazol-9-yl-6-isocyanocarbazol-9-yl)-5-(3-carbazol-9-yl-5-isocyanophenyl)benzonitrile;9-[9-[3-(3-carbazol-9-yl-5-isocyanophenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile;9-[9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile
CID 159502999
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
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
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile?
The IUPAC name of 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile (CID 167336401) is 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile.
What is the SMILES notation for 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile?
The canonical SMILES for 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile is [C-]#[N+]c1cc(-c2cc(C#N)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.
What is the InChIKey of 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile?
The InChIKey is ZKDISEKNDRCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-54-41-30-38(36-16-13-17-42(32-36)55-49-24-11-9-18-43(49)44-19-10-12-25-50(44)55)28-39(31-41)37-26-34(33-53)27-40(29-37)52-47-22-7-5-20-45(47)51(35-14-3-2-4-15-35)46-21-6-8-23-48(46)52/h2-32H.
What are the key properties of 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile?
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 697.84 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 167336401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).