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

C44H25F3N6 — CID 88853114

IUPAC3-[5-[3-[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(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5cc(C)cc(C#N)c5)cc4c4ncccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H25F3N6/c1-26-16-27(25-48)18-30(17-26)28-10-12-38-36(21-28)42-40(8-4-14-50-42)52(38)34-6-3-7-35(24-34)53-39-13-11-29(22-37(39)43-41(53)9-5-15-51-43)31-19-32(44(45,46)47)23-33(20-31)49-2/h3-24H,1H3
InChIKeyUGIWSDOGCNFOEU-UHFFFAOYSA-N
MW694.72 g/mol
LogP11.75
Rot. Bonds4

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

3-[5-[3-[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 88853114) has the molecular formula C44H25F3N6 and a molecular weight of 694.72 g/mol. Its IUPAC name is 3-[5-[3-[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-[5-[3-[8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile
PubChem CID88853114
Molecular FormulaC44H25F3N6
Molecular Weight694.72 g/mol
Exact Mass694.21
IUPAC Name3-[5-[3-[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(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5cc(C)cc(C#N)c5)cc4c4ncccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H25F3N6/c1-26-16-27(25-48)18-30(17-26)28-10-12-38-36(21-28)42-40(8-4-14-50-42)52(38)34-6-3-7-35(24-34)53-39-13-11-29(22-37(39)43-41(53)9-5-15-51-43)31-19-32(44(45,46)47)23-33(20-31)49-2/h3-24H,1H3
InChIKeyUGIWSDOGCNFOEU-UHFFFAOYSA-N
XLogP11.75
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[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-[5-[3-[8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile (CID 88853114) is 3-[5-[3-[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-[5-[3-[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-[5-[3-[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(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5cc(C)cc(C#N)c5)cc4c4ncccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[3-[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 UGIWSDOGCNFOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25F3N6/c1-26-16-27(25-48)18-30(17-26)28-10-12-38-36(21-28)42-40(8-4-14-50-42)52(38)34-6-3-7-35(24-34)53-39-13-11-29(22-37(39)43-41(53)9-5-15-51-43)31-19-32(44(45,46)47)23-33(20-31)49-2/h3-24H,1H3.
What are the key properties of 3-[5-[3-[8-[3-isocyano-5-(trifluoromethyl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indol-8-yl]-5-methylbenzonitrile?
3-[5-[3-[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 694.72 g/mol, XLogP of 11.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[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 88853114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).