3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile

C56H40F6N6 — CID 88853198

IUPAC3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile
SMILESC=CCCc1cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)c1
InChIInChI=1S/C56H40F6N6/c1-4-7-12-34-27-41(67-47-19-17-43(37-23-35(32-63)25-39(29-37)55(57,58)59)45(13-8-5-2)51(47)53-49(67)15-10-21-65-53)31-42(28-34)68-48-20-18-44(38-24-36(33-64)26-40(30-38)56(60,61)62)46(14-9-6-3)52(48)54-50(68)16-11-22-66-54/h4-6,10-11,15-31H,1-3,7-9,12-14H2
InChIKeyIZNNGFTZYWJMRX-UHFFFAOYSA-N
MW910.97 g/mol
LogP15.14
Rot. Bonds13

About 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile

3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 88853198) has the molecular formula C56H40F6N6 and a molecular weight of 910.97 g/mol. Its IUPAC name is 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID88853198
Molecular FormulaC56H40F6N6
Molecular Weight910.97 g/mol
Exact Mass910.32
IUPAC Name3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile
SMILESC=CCCc1cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)c1
InChIInChI=1S/C56H40F6N6/c1-4-7-12-34-27-41(67-47-19-17-43(37-23-35(32-63)25-39(29-37)55(57,58)59)45(13-8-5-2)51(47)53-49(67)15-10-21-65-53)31-42(28-34)68-48-20-18-44(38-24-36(33-64)26-40(30-38)56(60,61)62)46(14-9-6-3)52(48)54-50(68)16-11-22-66-54/h4-6,10-11,15-31H,1-3,7-9,12-14H2
InChIKeyIZNNGFTZYWJMRX-UHFFFAOYSA-N
XLogP15.14
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile (CID 88853198) is 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile is C=CCCc1cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)cc(-n2c3cccnc3c3c(CCC=C)c(-c4cc(C#N)cc(C(F)(F)F)c4)ccc32)c1.
What is the InChIKey of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is IZNNGFTZYWJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40F6N6/c1-4-7-12-34-27-41(67-47-19-17-43(37-23-35(32-63)25-39(29-37)55(57,58)59)45(13-8-5-2)51(47)53-49(67)15-10-21-65-53)31-42(28-34)68-48-20-18-44(38-24-36(33-64)26-40(30-38)56(60,61)62)46(14-9-6-3)52(48)54-50(68)16-11-22-66-54/h4-6,10-11,15-31H,1-3,7-9,12-14H2.
What are the key properties of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile?
3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 910.97 g/mol, XLogP of 15.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-cyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88853198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).