1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile

C18H13IN4+2 — CID 140630664

IUPAC1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile
SMILES[C-]#[N+]c1cc[n+](I(c2ccccc2)[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13IN4/c1-21-18-9-13-23(14-10-18)19(17-5-3-2-4-6-17)22-11-7-16(15-20)8-12-22/h2-14H/q+2
InChIKeyKFVUWMKMGYPZRK-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.29
Rot. Bonds3

About 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile

1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile (PubChem CID 140630664) has the molecular formula C18H13IN4+2 and a molecular weight of 412.23 g/mol. Its IUPAC name is 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile
PubChem CID140630664
Molecular FormulaC18H13IN4+2
Molecular Weight412.23 g/mol
Exact Mass412.02
IUPAC Name1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile
SMILES[C-]#[N+]c1cc[n+](I(c2ccccc2)[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13IN4/c1-21-18-9-13-23(14-10-18)19(17-5-3-2-4-6-17)22-11-7-16(15-20)8-12-22/h2-14H/q+2
InChIKeyKFVUWMKMGYPZRK-UHFFFAOYSA-N
XLogP3.29
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
4-(4-isocyanophenyl)benzonitrile
CID 22899905
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
(14N)benzonitrile
CID 102268532
CID 59711145
CID 59711145
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
iridium;isocyanobenzene;tricyanide
CID 58239949
isocyanobenzene;molybdenum
CID 76711828
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381

Frequently Asked Questions

What is the IUPAC name of 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile (CID 140630664) is 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile is [C-]#[N+]c1cc[n+](I(c2ccccc2)[n+]2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile?
The InChIKey is KFVUWMKMGYPZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4/c1-21-18-9-13-23(14-10-18)19(17-5-3-2-4-6-17)22-11-7-16(15-20)8-12-22/h2-14H/q+2.
What are the key properties of 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile?
1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile has a molecular weight of 412.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 140630664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).