3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole

C69H42F3N5 — CID 162103210

IUPAC3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C69H42F3N5/c1-42-37-44(69(70,71)72)28-32-48(42)43-27-34-67(77-65-26-14-8-20-54(65)58-41-47(31-36-68(58)77)75-62-23-11-5-17-51(62)52-18-6-12-24-63(52)75)56(38-43)55-39-45(29-33-59(55)73-2)76-64-25-13-7-19-53(64)57-40-46(30-35-66(57)76)74-60-21-9-3-15-49(60)50-16-4-10-22-61(50)74/h3-41H,1H3
InChIKeyXIELXAXROYBRDL-UHFFFAOYSA-N
MW998.12 g/mol
LogP19.29
Rot. Bonds6

About 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole

3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 162103210) has the molecular formula C69H42F3N5 and a molecular weight of 998.12 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
PubChem CID162103210
Molecular FormulaC69H42F3N5
Molecular Weight998.12 g/mol
Exact Mass997.34
IUPAC Name3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C69H42F3N5/c1-42-37-44(69(70,71)72)28-32-48(42)43-27-34-67(77-65-26-14-8-20-54(65)58-41-47(31-36-68(58)77)75-62-23-11-5-17-51(62)52-18-6-12-24-63(52)75)56(38-43)55-39-45(29-33-59(55)73-2)76-64-25-13-7-19-53(64)57-40-46(30-35-66(57)76)74-60-21-9-3-15-49(60)50-16-4-10-22-61(50)74/h3-41H,1H3
InChIKeyXIELXAXROYBRDL-UHFFFAOYSA-N
XLogP19.29
TPSA24.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.12
LogP ≤ 519.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 161021692
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
9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158766209
5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 159237825
9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 158569258
4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 160921186
9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 158217154
9-[3-isocyano-2-[2-(3-methylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylcarbazole
CID 159158634
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
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
4-[2-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile;9-[2-[2-(3-cyanocarbazol-9-yl)-6-isocyanophenyl]-3-(4-cyano-2-methylphenyl)phenyl]carbazole-3-carbonitrile;9-[2-[2-(3-cyano-6-isocyanocarbazol-9-yl)-6-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazole-3,6-dicarbonitrile;4-[3-[2-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile;4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400802

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?
The IUPAC name of 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (CID 162103210) is 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?
The canonical SMILES for 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?
The InChIKey is XIELXAXROYBRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42F3N5/c1-42-37-44(69(70,71)72)28-32-48(42)43-27-34-67(77-65-26-14-8-20-54(65)58-41-47(31-36-68(58)77)75-62-23-11-5-17-51(62)52-18-6-12-24-63(52)75)56(38-43)55-39-45(29-33-59(55)73-2)76-64-25-13-7-19-53(64)57-40-46(30-35-66(57)76)74-60-21-9-3-15-49(60)50-16-4-10-22-61(50)74/h3-41H,1H3.
What are the key properties of 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?
3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 998.12 g/mol, XLogP of 19.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 162103210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).