2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile

C69H41F6N3 — CID 138499680

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C69H41F6N3/c70-68(71,72)54-34-53(35-55(41-54)69(73,74)75)51-28-33-65(77-61-29-24-47(43-14-5-1-6-15-43)36-56(61)57-37-48(25-30-62(57)77)44-16-7-2-8-17-44)60(40-51)67-52(42-76)22-13-23-66(67)78-63-31-26-49(45-18-9-3-10-19-45)38-58(63)59-39-50(27-32-64(59)78)46-20-11-4-12-21-46/h1-41H
InChIKeyNXAKLZWHFMGLIX-UHFFFAOYSA-N
MW1026.10 g/mol
LogP19.79
Rot. Bonds8

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 138499680) has the molecular formula C69H41F6N3 and a molecular weight of 1026.10 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID138499680
Molecular FormulaC69H41F6N3
Molecular Weight1026.10 g/mol
Exact Mass1025.32
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C69H41F6N3/c70-68(71,72)54-34-53(35-55(41-54)69(73,74)75)51-28-33-65(77-61-29-24-47(43-14-5-1-6-15-43)36-56(61)57-37-48(25-30-62(57)77)44-16-7-2-8-17-44)60(40-51)67-52(42-76)22-13-23-66(67)78-63-31-26-49(45-18-9-3-10-19-45)38-58(63)59-39-50(27-32-64(59)78)46-20-11-4-12-21-46/h1-41H
InChIKeyNXAKLZWHFMGLIX-UHFFFAOYSA-N
XLogP19.79
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.10
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499654
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2-cyano-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 163422155
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;2-[9-[2-[2-[3-(2-cyanophenyl)carbazol-9-yl]-6-isocyanophenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;9-[2-[2-isocyano-6-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158568133
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498978
3,6-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-9-(2-phenylphenyl)carbazole
CID 170285922
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526155
2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142501874
2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499635

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 138499680) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile is N#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is NXAKLZWHFMGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H41F6N3/c70-68(71,72)54-34-53(35-55(41-54)69(73,74)75)51-28-33-65(77-61-29-24-47(43-14-5-1-6-15-43)36-56(61)57-37-48(25-30-62(57)77)44-16-7-2-8-17-44)60(40-51)67-52(42-76)22-13-23-66(67)78-63-31-26-49(45-18-9-3-10-19-45)38-58(63)59-39-50(27-32-64(59)78)46-20-11-4-12-21-46/h1-41H.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile?
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 1026.10 g/mol, XLogP of 19.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138499680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).