2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile

C59H37F6N3 — CID 138499069

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3-n3c4ccccc4c4cc(-c5ccc(C)cc5)ccc43)c2)cc1
InChIInChI=1S/C59H37F6N3/c1-35-11-15-37(16-12-35)39-20-24-55-50(29-39)47-7-3-5-9-53(47)67(55)46-23-19-42(34-66)49(33-46)52-31-41(43-27-44(58(60,61)62)32-45(28-43)59(63,64)65)22-26-57(52)68-54-10-6-4-8-48(54)51-30-40(21-25-56(51)68)38-17-13-36(2)14-18-38/h3-33H,1-2H3
InChIKeyCHDCTWMFZMDPRW-UHFFFAOYSA-N
MW901.95 g/mol
LogP17.07
Rot. Bonds6

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499069) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138499069
Molecular FormulaC59H37F6N3
Molecular Weight901.95 g/mol
Exact Mass901.29
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3-n3c4ccccc4c4cc(-c5ccc(C)cc5)ccc43)c2)cc1
InChIInChI=1S/C59H37F6N3/c1-35-11-15-37(16-12-35)39-20-24-55-50(29-39)47-7-3-5-9-53(47)67(55)46-23-19-42(34-66)49(33-46)52-31-41(43-27-44(58(60,61)62)32-45(28-43)59(63,64)65)22-26-57(52)68-54-10-6-4-8-48(54)51-30-40(21-25-56(51)68)38-17-13-36(2)14-18-38/h3-33H,1-2H3
InChIKeyCHDCTWMFZMDPRW-UHFFFAOYSA-N
XLogP17.07
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.95
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138499437
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138498977
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-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498984
4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 138499563
4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498871
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035242
9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 158217154
3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 138554790

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile (CID 138499069) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3-n3c4ccccc4c4cc(-c5ccc(C)cc5)ccc43)c2)cc1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is CHDCTWMFZMDPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F6N3/c1-35-11-15-37(16-12-35)39-20-24-55-50(29-39)47-7-3-5-9-53(47)67(55)46-23-19-42(34-66)49(33-46)52-31-41(43-27-44(58(60,61)62)32-45(28-43)59(63,64)65)22-26-57(52)68-54-10-6-4-8-48(54)51-30-40(21-25-56(51)68)38-17-13-36(2)14-18-38/h3-33H,1-2H3.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile?
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 901.95 g/mol, XLogP of 17.07, 6 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-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).