9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

C74H62F3N3 — CID 153435023

IUPAC9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1
InChIInChI=1S/C74H62F3N3/c1-40-26-44(5)70(45(6)27-40)52-14-21-64-59(34-52)60-35-53(71-46(7)28-41(2)29-47(71)8)15-22-65(60)79(64)68-25-18-56(74(75,76)77)38-63(68)58-20-19-57(78-13)39-69(58)80-66-23-16-54(72-48(9)30-42(3)31-49(72)10)36-61(66)62-37-55(17-24-67(62)80)73-50(11)32-43(4)33-51(73)12/h14-39H,1-12H3
InChIKeyJGRUARYXVPOGAT-UHFFFAOYSA-N
MW1050.32 g/mol
LogP21.49
Rot. Bonds7

About 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (PubChem CID 153435023) has the molecular formula C74H62F3N3 and a molecular weight of 1050.32 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

Compound Name9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
PubChem CID153435023
Molecular FormulaC74H62F3N3
Molecular Weight1050.32 g/mol
Exact Mass1049.49
IUPAC Name9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1
InChIInChI=1S/C74H62F3N3/c1-40-26-44(5)70(45(6)27-40)52-14-21-64-59(34-52)60-35-53(71-46(7)28-41(2)29-47(71)8)15-22-65(60)79(64)68-25-18-56(74(75,76)77)38-63(68)58-20-19-57(78-13)39-69(58)80-66-23-16-54(72-48(9)30-42(3)31-49(72)10)36-61(66)62-37-55(17-24-67(62)80)73-50(11)32-43(4)33-51(73)12/h14-39H,1-12H3
InChIKeyJGRUARYXVPOGAT-UHFFFAOYSA-N
XLogP21.49
TPSA14.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.32
LogP ≤ 521.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 159067303
3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 153435087
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159509420
3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 139526344
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 138554302
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 157206329
9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 160809909
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)-6-(2,4,6-trimethylphenyl)carbazole
CID 138554511
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole;9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[5-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 158761736
4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 158694416
3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 153435105
3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 159166339

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?
The IUPAC name of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (CID 153435023) is 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.
What is the SMILES notation for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?
The canonical SMILES for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1.
What is the InChIKey of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?
The InChIKey is JGRUARYXVPOGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62F3N3/c1-40-26-44(5)70(45(6)27-40)52-14-21-64-59(34-52)60-35-53(71-46(7)28-41(2)29-47(71)8)15-22-65(60)79(64)68-25-18-56(74(75,76)77)38-63(68)58-20-19-57(78-13)39-69(58)80-66-23-16-54(72-48(9)30-42(3)31-49(72)10)36-61(66)62-37-55(17-24-67(62)80)73-50(11)32-43(4)33-51(73)12/h14-39H,1-12H3.
What are the key properties of 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole has a molecular weight of 1050.32 g/mol, XLogP of 21.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 153435023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).