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

C128H68F14N6 — CID 158320398

IUPAC4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.[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/C64H34F10N2.C64H34F4N4/c65-43-17-25-57-51(29-43)52-30-44(66)18-26-58(52)75(57)47-22-24-50-55(33-47)61(39-5-1-35(2-6-39)37-9-13-41(14-10-37)63(69,70)71)49-23-21-48(76-59-27-19-45(67)31-53(59)54-32-46(68)20-28-60(54)76)34-56(49)62(50)40-7-3-36(4-8-40)38-11-15-42(16-12-38)64(72,73)74;1-70-48-20-14-41(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/h1-34H;2-35H
InChIKeyGOTUWQVKPWLCIM-UHFFFAOYSA-N
MW1955.97 g/mol
LogP37.28
Rot. Bonds12

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

4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole (PubChem CID 158320398) has the molecular formula C128H68F14N6 and a molecular weight of 1955.97 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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
PubChem CID158320398
Molecular FormulaC128H68F14N6
Molecular Weight1955.97 g/mol
Exact Mass1954.53
IUPAC Name4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.[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/C64H34F10N2.C64H34F4N4/c65-43-17-25-57-51(29-43)52-30-44(66)18-26-58(52)75(57)47-22-24-50-55(33-47)61(39-5-1-35(2-6-39)37-9-13-41(14-10-37)63(69,70)71)49-23-21-48(76-59-27-19-45(67)31-53(59)54-32-46(68)20-28-60(54)76)34-56(49)62(50)40-7-3-36(4-8-40)38-11-15-42(16-12-38)64(72,73)74;1-70-48-20-14-41(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/h1-34H;2-35H
InChIKeyGOTUWQVKPWLCIM-UHFFFAOYSA-N
XLogP37.28
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001955.97
LogP ≤ 537.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole with MolForge

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Related Compounds

4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-(4-fluorophenyl)phenyl]anthracen-2-yl]-3,6-difluorocarbazole;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole
CID 159128300
4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-(4-isocyanophenyl)anthracen-9-yl]benzonitrile;[4-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-10-(4-trimethylsilylphenyl)anthracen-9-yl]phenyl]-trimethylsilane;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-fluorophenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 161443679
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-(4-fluorophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-10-[4-(4-cyanophenyl)phenyl]-9-[4-(4-isocyanophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 159382182
9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile
CID 89064680
9-[9,10-bis(4-tert-butylphenyl)-6-(3-cyano-6-isocyanocarbazol-9-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 158059116
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(5-phenyl-2-pyridinyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(3-pyridin-2-ylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(4-pyridin-2-ylphenyl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]-3,6-difluorocarbazole
CID 158367441
[9-[6-[3,6-bis(trimethylsilyl)carbazol-9-yl]-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-6-trimethylsilylcarbazol-3-yl]-trimethylsilane
CID 59357292
9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-tert-butylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(4-methylphenyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis[4-(trifluoromethyl)phenyl]anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 158118033
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547
1-N,4-N-diphenyl-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]aniline;N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 162131164

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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole?
The IUPAC name of 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole (CID 158320398) is 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole.
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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole?
The canonical SMILES for 4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c3cc(-n4c5ccc(F)cc5c5cc(F)ccc54)ccc3c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.[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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole?
The InChIKey is GOTUWQVKPWLCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34F10N2.C64H34F4N4/c65-43-17-25-57-51(29-43)52-30-44(66)18-26-58(52)75(57)47-22-24-50-55(33-47)61(39-5-1-35(2-6-39)37-9-13-41(14-10-37)63(69,70)71)49-23-21-48(76-59-27-19-45(67)31-53(59)54-32-46(68)20-28-60(54)76)34-56(49)62(50)40-7-3-36(4-8-40)38-11-15-42(16-12-38)64(72,73)74;1-70-48-20-14-41(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/h1-34H;2-35H.
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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole?
4-[4-[2,6-bis(3,6-difluorocarbazol-9-yl)-10-[4-(4-isocyanophenyl)phenyl]anthracen-9-yl]phenyl]benzonitrile;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole has a molecular weight of 1955.97 g/mol, XLogP of 37.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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;9-[6-(3,6-difluorocarbazol-9-yl)-9,10-bis[4-[4-(trifluoromethyl)phenyl]phenyl]anthracen-2-yl]-3,6-difluorocarbazole is sourced from PubChem (CID 158320398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).