3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C68H42F12N4 — CID 134296251

IUPAC3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2ccc3c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cc(C)cc(C(F)(F)F)c7)ccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)c4-c4ccncc4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C68H42F12N4/c1-36-17-46(27-50(21-36)65(69,70)71)42-5-9-54-55-10-6-43(47-18-37(2)22-51(28-47)66(72,73)74)32-59(55)83(58(54)31-42)62-25-40(35-81)26-63(64(62)41-13-15-82-16-14-41)84-60-33-44(48-19-38(3)23-52(29-48)67(75,76)77)7-11-56(60)57-12-8-45(34-61(57)84)49-20-39(4)24-53(30-49)68(78,79)80/h5-34H,1-4H3
InChIKeySPFDNBHBIXQPTC-UHFFFAOYSA-N
MW1143.09 g/mol
LogP20.79
Rot. Bonds7

About 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134296251) has the molecular formula C68H42F12N4 and a molecular weight of 1143.09 g/mol. Its IUPAC name is 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134296251
Molecular FormulaC68H42F12N4
Molecular Weight1143.09 g/mol
Exact Mass1142.32
IUPAC Name3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1cc(-c2ccc3c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cc(C)cc(C(F)(F)F)c7)ccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)c4-c4ccncc4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C68H42F12N4/c1-36-17-46(27-50(21-36)65(69,70)71)42-5-9-54-55-10-6-43(47-18-37(2)22-51(28-47)66(72,73)74)32-59(55)83(58(54)31-42)62-25-40(35-81)26-63(64(62)41-13-15-82-16-14-41)84-60-33-44(48-19-38(3)23-52(29-48)67(75,76)77)7-11-56(60)57-12-8-45(34-61(57)84)49-20-39(4)24-53(30-49)68(78,79)80/h5-34H,1-4H3
InChIKeySPFDNBHBIXQPTC-UHFFFAOYSA-N
XLogP20.79
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.09
LogP ≤ 520.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134296251) is 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is Cc1cc(-c2ccc3c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cc(C)cc(C(F)(F)F)c7)ccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)c4-c4ccncc4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is SPFDNBHBIXQPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42F12N4/c1-36-17-46(27-50(21-36)65(69,70)71)42-5-9-54-55-10-6-43(47-18-37(2)22-51(28-47)66(72,73)74)32-59(55)83(58(54)31-42)62-25-40(35-81)26-63(64(62)41-13-15-82-16-14-41)84-60-33-44(48-19-38(3)23-52(29-48)67(75,76)77)7-11-56(60)57-12-8-45(34-61(57)84)49-20-39(4)24-53(30-49)68(78,79)80/h5-34H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 1143.09 g/mol, XLogP of 20.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134296251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).