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

C64H34F4N4 — CID 59357190

IUPAC4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc34)cc2)cc1
InChIInChI=1S/C64H34F4N4/c1-70-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(71-59-26-16-44(65)30-53(59)54-31-45(66)17-27-60(54)71)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-69)3-5-38)51-24-22-50(35-58(51)64)72-61-28-18-46(67)32-55(61)56-33-47(68)19-29-62(56)72/h2-35H
InChIKeyXJFISYPSDOZMNA-UHFFFAOYSA-N
MW935.00 g/mol
LogP17.83
Rot. Bonds6

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

4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile (PubChem CID 59357190) has the molecular formula C64H34F4N4 and a molecular weight of 935.00 g/mol. Its IUPAC name is 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
PubChem CID59357190
Molecular FormulaC64H34F4N4
Molecular Weight935.00 g/mol
Exact Mass934.27
IUPAC Name4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc34)cc2)cc1
InChIInChI=1S/C64H34F4N4/c1-70-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(71-59-26-16-44(65)30-53(59)54-31-45(66)17-27-60(54)71)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-69)3-5-38)51-24-22-50(35-58(51)64)72-61-28-18-46(67)32-55(61)56-33-47(68)19-29-62(56)72/h2-35H
InChIKeyXJFISYPSDOZMNA-UHFFFAOYSA-N
XLogP17.83
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.00
LogP ≤ 517.83
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
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
2,3,5,6-tetrakis(3,6-diphenyl-9H-carbazol-9-yl)terephthalonitrile
CID 101136489
9-(3-(9H-Carbazol-9-yl)phenyl)-9H-carbazole-3-carbonitrile
CID 102487818
Dihydroboranthrene
CID 132452086
11-(4-Methylphenyl)benzo[a]carbazole
CID 73347703

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile (CID 59357190) is 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc34)cc2)cc1.
What is the InChIKey of 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is XJFISYPSDOZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34F4N4/c1-70-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(71-59-26-16-44(65)30-53(59)54-31-45(66)17-27-60(54)71)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-69)3-5-38)51-24-22-50(35-58(51)64)72-61-28-18-46(67)32-55(61)56-33-47(68)19-29-62(56)72/h2-35H.
What are the key properties of 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 935.00 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 59357190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).