3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile

C67H45F6N3 — CID 137392783

IUPAC3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=C(C=C5)C)C6=CC(=CC(=C6C7=C(C=CC(=C7)C(F)(F)F)C(F)(F)F)N8C9=C(C=C(C=C9)C1=CC=C(C=C1)C)C1=C8C=CC(=C1)C1=CC=C(C=C1)C)C#N
InChIInChI=1S/C67H45F6N3/c1-39-5-13-44(14-6-39)48-21-27-59-53(33-48)54-34-49(45-15-7-40(2)8-16-45)22-28-60(54)75(59)63-31-43(38-74)32-64(65(63)57-37-52(66(68,69)70)25-26-58(57)67(71,72)73)76-61-29-23-50(46-17-9-41(3)10-18-46)35-55(61)56-36-51(24-30-62(56)76)47-19-11-42(4)12-20-47/h5-37H,1-4H3
InChIKeyFCFZAMRZJLTRCG-UHFFFAOYSA-N
MW1006.10 g/mol
LogP19.10
Rot. Bonds7

About 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile

3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137392783) has the molecular formula C67H45F6N3 and a molecular weight of 1006.10 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID137392783
Molecular FormulaC67H45F6N3
Molecular Weight1006.10 g/mol
Exact Mass1005.35
IUPAC Name3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=C(C=C5)C)C6=CC(=CC(=C6C7=C(C=CC(=C7)C(F)(F)F)C(F)(F)F)N8C9=C(C=C(C=C9)C1=CC=C(C=C1)C)C1=C8C=CC(=C1)C1=CC=C(C=C1)C)C#N
InChIInChI=1S/C67H45F6N3/c1-39-5-13-44(14-6-39)48-21-27-59-53(33-48)54-34-49(45-15-7-40(2)8-16-45)22-28-60(54)75(59)63-31-43(38-74)32-64(65(63)57-37-52(66(68,69)70)25-26-58(57)67(71,72)73)76-61-29-23-50(46-17-9-41(3)10-18-46)35-55(61)56-36-51(24-30-62(56)76)47-19-11-42(4)12-20-47/h5-37H,1-4H3
InChIKeyFCFZAMRZJLTRCG-UHFFFAOYSA-N
XLogP19.10
TPSA33.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms76
Complexity1770

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.10
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile (CID 137392783) is 3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile is CC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=C(C=C5)C)C6=CC(=CC(=C6C7=C(C=CC(=C7)C(F)(F)F)C(F)(F)F)N8C9=C(C=C(C=C9)C1=CC=C(C=C1)C)C1=C8C=CC(=C1)C1=CC=C(C=C1)C)C#N.
What is the InChIKey of 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is FCFZAMRZJLTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F6N3/c1-39-5-13-44(14-6-39)48-21-27-59-53(33-48)54-34-49(45-15-7-40(2)8-16-45)22-28-60(54)75(59)63-31-43(38-74)32-64(65(63)57-37-52(66(68,69)70)25-26-58(57)67(71,72)73)76-61-29-23-50(46-17-9-41(3)10-18-46)35-55(61)56-36-51(24-30-62(56)76)47-19-11-42(4)12-20-47/h5-37H,1-4H3.
What are the key properties of 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile?
3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1006.10 g/mol, XLogP of 19.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-Bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).