[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite

C22H12ClN3S — CID 22894511

IUPAC[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
SMILES[C-]#[N+]c1ccc(C(SCl)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H12ClN3S/c1-26-21-12-10-20(11-13-21)22(27-23,18-6-2-16(14-24)3-7-18)19-8-4-17(15-25)5-9-19/h2-13H
InChIKeyPTPCLNDROWDNLR-UHFFFAOYSA-N
MW385.88 g/mol
LogP6.16
Rot. Bonds4

About [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite

[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite (PubChem CID 22894511) has the molecular formula C22H12ClN3S and a molecular weight of 385.88 g/mol. Its IUPAC name is [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite.

Molecular Properties

Compound Name[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
PubChem CID22894511
Molecular FormulaC22H12ClN3S
Molecular Weight385.88 g/mol
Exact Mass385.04
IUPAC Name[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
SMILES[C-]#[N+]c1ccc(C(SCl)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H12ClN3S/c1-26-21-12-10-20(11-13-21)22(27-23,18-6-2-16(14-24)3-7-18)19-8-4-17(15-25)5-9-19/h2-13H
InChIKeyPTPCLNDROWDNLR-UHFFFAOYSA-N
XLogP6.16
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(4-isocyanophenyl)benzonitrile
CID 22899905
CID 59711145
CID 59711145
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
2-(4-isocyanophenyl)propan-2-amine
CID 98752720
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile
CID 158635598
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091

Frequently Asked Questions

What is the IUPAC name of [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite?
The IUPAC name of [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite (CID 22894511) is [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite.
What is the SMILES notation for [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite?
The canonical SMILES for [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite is [C-]#[N+]c1ccc(C(SCl)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite?
The InChIKey is PTPCLNDROWDNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN3S/c1-26-21-12-10-20(11-13-21)22(27-23,18-6-2-16(14-24)3-7-18)19-8-4-17(15-25)5-9-19/h2-13H.
What are the key properties of [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite?
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite has a molecular weight of 385.88 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite is sourced from PubChem (CID 22894511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).