4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile

C52H26F4N4 — CID 59357244

IUPAC4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C#N)cc3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)cc1
InChIInChI=1S/C52H26F4N4/c1-58-36-12-6-31(7-13-36)52-40-17-15-37(59-47-18-8-32(53)22-41(47)42-23-33(54)9-19-48(42)59)26-45(40)51(30-4-2-29(28-57)3-5-30)39-16-14-38(27-46(39)52)60-49-20-10-34(55)24-43(49)44-25-35(56)11-21-50(44)60/h2-27H
InChIKeyXQWAIQJVHZIERI-UHFFFAOYSA-N
MW782.80 g/mol
LogP14.50
Rot. Bonds4

About 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile

4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile (PubChem CID 59357244) has the molecular formula C52H26F4N4 and a molecular weight of 782.80 g/mol. Its IUPAC name is 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile
PubChem CID59357244
Molecular FormulaC52H26F4N4
Molecular Weight782.80 g/mol
Exact Mass782.21
IUPAC Name4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C#N)cc3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)cc1
InChIInChI=1S/C52H26F4N4/c1-58-36-12-6-31(7-13-36)52-40-17-15-37(59-47-18-8-32(53)22-41(47)42-23-33(54)9-19-48(42)59)26-45(40)51(30-4-2-29(28-57)3-5-30)39-16-14-38(27-46(39)52)60-49-20-10-34(55)24-43(49)44-25-35(56)11-21-50(44)60/h2-27H
InChIKeyXQWAIQJVHZIERI-UHFFFAOYSA-N
XLogP14.50
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Dextranase
CID 167312536
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
2,2'-Di(9H-carbazol-9-yl)biphenyl
CID 12046749
4,4'-Bis(9-carbazolyl)-2,2'-dimethylbiphenyl
CID 22020378
3,3'-Di(9H-carbazol-9-yl)-1,1'-biphenyl
CID 23386664
2,2'-Bis(4-(carbazol-9-yl)phenyl)-biphenyl
CID 57935312
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634
1,2-Bis(carbazol-9-yl)-4,5-dicyanobenzene
CID 101136486
9-(3-(9H-Carbazol-9-yl)phenyl)-9H-carbazole-3-carbonitrile
CID 102487818
11-(4-Methylphenyl)benzo[a]carbazole
CID 73347703
1,4-Bis[2-(9-ethylcarbazol-3-yl)vinyl]benzene
CID 14366510

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile (CID 59357244) is 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile is [C-]#[N+]c1ccc(-c2c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc3c(-c3ccc(C#N)cc3)c3ccc(-n4c5ccc(F)cc5c5cc(F)ccc54)cc23)cc1.
What is the InChIKey of 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile?
The InChIKey is XQWAIQJVHZIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F4N4/c1-58-36-12-6-31(7-13-36)52-40-17-15-37(59-47-18-8-32(53)22-41(47)42-23-33(54)9-19-48(42)59)26-45(40)51(30-4-2-29(28-57)3-5-30)39-16-14-38(27-46(39)52)60-49-20-10-34(55)24-43(49)44-25-35(56)11-21-50(44)60/h2-27H.
What are the key properties of 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile?
4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile has a molecular weight of 782.80 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 59357244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).