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

C68H34F12N4 — CID 59357147

IUPAC4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc34)cc2)cc1
InChIInChI=1S/C68H34F12N4/c1-82-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(83-59-26-16-44(65(69,70)71)30-53(59)54-31-45(66(72,73)74)17-27-60(54)83)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-81)3-5-38)51-24-22-50(35-58(51)64)84-61-28-18-46(67(75,76)77)32-55(61)56-33-47(68(78,79)80)19-29-62(56)84/h2-35H
InChIKeyFXAMIVNOZVMKOY-UHFFFAOYSA-N
MW1135.02 g/mol
LogP21.35
Rot. Bonds6

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

4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile (PubChem CID 59357147) has the molecular formula C68H34F12N4 and a molecular weight of 1135.02 g/mol. Its IUPAC name is 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
PubChem CID59357147
Molecular FormulaC68H34F12N4
Molecular Weight1135.02 g/mol
Exact Mass1134.26
IUPAC Name4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc34)cc2)cc1
InChIInChI=1S/C68H34F12N4/c1-82-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(83-59-26-16-44(65(69,70)71)30-53(59)54-31-45(66(72,73)74)17-27-60(54)83)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-81)3-5-38)51-24-22-50(35-58(51)64)84-61-28-18-46(67(75,76)77)32-55(61)56-33-47(68(78,79)80)19-29-62(56)84/h2-35H
InChIKeyFXAMIVNOZVMKOY-UHFFFAOYSA-N
XLogP21.35
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.02
LogP ≤ 521.35
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-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile (CID 59357147) is 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-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-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(C(F)(F)F)cc6c6cc(C(F)(F)F)ccc65)cc34)cc2)cc1.
What is the InChIKey of 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is FXAMIVNOZVMKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34F12N4/c1-82-48-20-14-41(15-21-48)40-8-12-43(13-9-40)64-52-25-23-49(83-59-26-16-44(65(69,70)71)30-53(59)54-31-45(66(72,73)74)17-27-60(54)83)34-57(52)63(42-10-6-39(7-11-42)38-4-2-37(36-81)3-5-38)51-24-22-50(35-58(51)64)84-61-28-18-46(67(75,76)77)32-55(61)56-33-47(68(78,79)80)19-29-62(56)84/h2-35H.
What are the key properties of 4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile?
4-[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 1135.02 g/mol, XLogP of 21.35, 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-bis(trifluoromethyl)carbazol-9-yl]-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 59357147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).