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

C56H43F3N6 — CID 88853153

IUPAC3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2CCC=C)c2ncccc2n3-c2cc(CCC=C)cc(-n3c4cccnc4c4c(CCC=C)c(-c5cc(C)cc(C#N)c5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C56H43F3N6/c1-6-9-14-36-28-42(64-48-21-19-44(38-26-35(4)25-37(27-38)34-60)46(15-10-7-2)52(48)54-50(64)17-12-23-62-54)33-43(29-36)65-49-22-20-45(39-30-40(56(57,58)59)32-41(31-39)61-5)47(16-11-8-3)53(49)55-51(65)18-13-24-63-55/h6-8,12-13,17-33H,1-3,9-11,14-16H2,4H3
InChIKeyCZTVMTBKRMIHOK-UHFFFAOYSA-N
MW857.00 g/mol
LogP15.11
Rot. Bonds13

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

3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile (PubChem CID 88853153) has the molecular formula C56H43F3N6 and a molecular weight of 857.00 g/mol. Its IUPAC name is 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile
PubChem CID88853153
Molecular FormulaC56H43F3N6
Molecular Weight857.00 g/mol
Exact Mass856.35
IUPAC Name3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2CCC=C)c2ncccc2n3-c2cc(CCC=C)cc(-n3c4cccnc4c4c(CCC=C)c(-c5cc(C)cc(C#N)c5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C56H43F3N6/c1-6-9-14-36-28-42(64-48-21-19-44(38-26-35(4)25-37(27-38)34-60)46(15-10-7-2)52(48)54-50(64)17-12-23-62-54)33-43(29-36)65-49-22-20-45(39-30-40(56(57,58)59)32-41(31-39)61-5)47(16-11-8-3)53(49)55-51(65)18-13-24-63-55/h6-8,12-13,17-33H,1-3,9-11,14-16H2,4H3
InChIKeyCZTVMTBKRMIHOK-UHFFFAOYSA-N
XLogP15.11
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.00
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile 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-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile?
The IUPAC name of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile (CID 88853153) is 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile?
The canonical SMILES for 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile is [C-]#[N+]c1cc(-c2ccc3c(c2CCC=C)c2ncccc2n3-c2cc(CCC=C)cc(-n3c4cccnc4c4c(CCC=C)c(-c5cc(C)cc(C#N)c5)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile?
The InChIKey is CZTVMTBKRMIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43F3N6/c1-6-9-14-36-28-42(64-48-21-19-44(38-26-35(4)25-37(27-38)34-60)46(15-10-7-2)52(48)54-50(64)17-12-23-62-54)33-43(29-36)65-49-22-20-45(39-30-40(56(57,58)59)32-41(31-39)61-5)47(16-11-8-3)53(49)55-51(65)18-13-24-63-55/h6-8,12-13,17-33H,1-3,9-11,14-16H2,4H3.
What are the key properties of 3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile?
3-[9-but-3-enyl-5-[3-but-3-enyl-5-[9-but-3-enyl-8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile has a molecular weight of 857.00 g/mol, XLogP of 15.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile is sourced from PubChem (CID 88853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).