3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile

C63H48F3N3 — CID 159108679

IUPAC3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2)c(C)c1
InChIInChI=1S/C63H48F3N3/c1-36-27-39(4)60(40(5)28-36)44-20-25-57-52(32-44)47-14-8-10-17-55(47)68(57)46-22-23-49(62-38(3)13-12-16-54(62)63(64,65)66)50(34-46)51-31-43(35-67)19-24-58(51)69-56-18-11-9-15-48(56)53-33-45(21-26-59(53)69)61-41(6)29-37(2)30-42(61)7/h8-34H,1-7H3
InChIKeyDYLSPWYAMDYXJQ-UHFFFAOYSA-N
MW904.09 g/mol
LogP17.60
Rot. Bonds6

About 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile

3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 159108679) has the molecular formula C63H48F3N3 and a molecular weight of 904.09 g/mol. Its IUPAC name is 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID159108679
Molecular FormulaC63H48F3N3
Molecular Weight904.09 g/mol
Exact Mass903.38
IUPAC Name3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2)c(C)c1
InChIInChI=1S/C63H48F3N3/c1-36-27-39(4)60(40(5)28-36)44-20-25-57-52(32-44)47-14-8-10-17-55(47)68(57)46-22-23-49(62-38(3)13-12-16-54(62)63(64,65)66)50(34-46)51-31-43(35-67)19-24-58(51)69-56-18-11-9-15-48(56)53-33-45(21-26-59(53)69)61-41(6)29-37(2)30-42(61)7/h8-34H,1-7H3
InChIKeyDYLSPWYAMDYXJQ-UHFFFAOYSA-N
XLogP17.60
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.09
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159091556
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[5-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159056989
4-[9-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499639
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499420
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (CID 159108679) is 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5c(C)cc(C)cc5C)ccc43)c2)c(C)c1.
What is the InChIKey of 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is DYLSPWYAMDYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48F3N3/c1-36-27-39(4)60(40(5)28-36)44-20-25-57-52(32-44)47-14-8-10-17-55(47)68(57)46-22-23-49(62-38(3)13-12-16-54(62)63(64,65)66)50(34-46)51-31-43(35-67)19-24-58(51)69-56-18-11-9-15-48(56)53-33-45(21-26-59(53)69)61-41(6)29-37(2)30-42(61)7/h8-34H,1-7H3.
What are the key properties of 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 904.09 g/mol, XLogP of 17.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159108679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).