CID 166569769

C39H13N8O — CID 166569769

IUPAC—
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1[C](c1cc(C#N)c(-c2ccc3c(c2)oc2ccccc23)c(C#N)c1)c1c(C#N)cc(C#N)cc1[N+]#[C-]
InChIInChI=1S/C39H13N8O/c1-46-32-11-22(16-40)9-26(18-42)37(32)39(38-27(19-43)10-23(17-41)12-33(38)47-2)25-13-28(20-44)36(29(14-25)21-45)24-7-8-31-30-5-3-4-6-34(30)48-35(31)15-24/h3-15H
InChIKeyKNKWGOYOCQHGJK-UHFFFAOYSA-N
MW609.59 g/mol
LogP8.60
Rot. Bonds4

About CID 166569769

CID 166569769 (PubChem CID 166569769) has the molecular formula C39H13N8O and a molecular weight of 609.59 g/mol.

Molecular Properties

Compound NameCID 166569769
PubChem CID166569769
Molecular FormulaC39H13N8O
Molecular Weight609.59 g/mol
Exact Mass609.12
IUPAC Name—
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1[C](c1cc(C#N)c(-c2ccc3c(c2)oc2ccccc23)c(C#N)c1)c1c(C#N)cc(C#N)cc1[N+]#[C-]
InChIInChI=1S/C39H13N8O/c1-46-32-11-22(16-40)9-26(18-42)37(32)39(38-27(19-43)10-23(17-41)12-33(38)47-2)25-13-28(20-44)36(29(14-25)21-45)24-7-8-31-30-5-3-4-6-34(30)48-35(31)15-24/h3-15H
InChIKeyKNKWGOYOCQHGJK-UHFFFAOYSA-N
XLogP8.60
TPSA164.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[7-[3,5-bis(2,4,6-tricyanophenyl)phenyl]dibenzofuran-3-yl]-5-(2,4,6-tricyanophenyl)phenyl]benzene-1,3,5-tricarbonitrile
CID 135252734
4-[3,5-di(dibenzofuran-3-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354641
2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462015
2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645790
2-(2-dibenzofuran-3-yl-3-dibenzofuran-4-ylphenyl)benzonitrile
CID 146353968
4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile
CID 146355357
7-[2-(3-cyanophenyl)-3-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353959
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
8-[3-(2-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353784
2-(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153461833
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
3,5-bis[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]benzonitrile
CID 70847322

Frequently Asked Questions

What is the IUPAC name of CID 166569769?
The IUPAC name of CID 166569769 (CID 166569769) is not available.
What is the SMILES notation for CID 166569769?
The canonical SMILES for CID 166569769 is [C-]#[N+]c1cc(C#N)cc(C#N)c1[C](c1cc(C#N)c(-c2ccc3c(c2)oc2ccccc23)c(C#N)c1)c1c(C#N)cc(C#N)cc1[N+]#[C-].
What is the InChIKey of CID 166569769?
The InChIKey is KNKWGOYOCQHGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H13N8O/c1-46-32-11-22(16-40)9-26(18-42)37(32)39(38-27(19-43)10-23(17-41)12-33(38)47-2)25-13-28(20-44)36(29(14-25)21-45)24-7-8-31-30-5-3-4-6-34(30)48-35(31)15-24/h3-15H.
What are the key properties of CID 166569769?
CID 166569769 has a molecular weight of 609.59 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166569769 is sourced from PubChem (CID 166569769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).