(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium

C16H16O — CID 102513920

IUPAC(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
SMILES[H]/[C-]=C1\C=CC=C(c2ccccc2)\C1=[O+]\C(C)C
InChIInChI=1S/C16H16O/c1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14/h3-12H,1-2H3
InChIKeyMGFKSQSNCLAADB-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.51
Rot. Bonds2

About (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium

(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium (PubChem CID 102513920) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium.

Molecular Properties

Compound Name(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
PubChem CID102513920
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
SMILES[H]/[C-]=C1\C=CC=C(c2ccccc2)\C1=[O+]\C(C)C
InChIInChI=1S/C16H16O/c1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14/h3-12H,1-2H3
InChIKeyMGFKSQSNCLAADB-UHFFFAOYSA-N
XLogP3.51
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclobutadienylbenzene
CID 86042442
(1Z)-2,2-dimethyl-1-(2-phenylcyclopenta-2,4-dien-1-ylidene)propane-1-thiolate
CID 162398099
(5-propan-2-ylcyclopenta-1,3-dien-1-yl)benzene
CID 175483220
1-bromoethylbenzene
CID 11454
1-phenyl-6-propan-2-ylidenecyclohexa-1,3-diene
CID 21263485
1-(2-methylpropyl)-3-phenyl-1H-indene
CID 163497952
benzene;1,1'-biphenyl;ethane
CID 158550617
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
benzene;cumene
CID 157215889
propan-2-ylcyclodecapentaene
CID 123508933
cumene
CID 161227923

Frequently Asked Questions

What is the IUPAC name of (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium?
The IUPAC name of (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium (CID 102513920) is (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium.
What is the SMILES notation for (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium?
The canonical SMILES for (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium is [H]/[C-]=C1\C=CC=C(c2ccccc2)\C1=[O+]\C(C)C.
What is the InChIKey of (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium?
The InChIKey is MGFKSQSNCLAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14/h3-12H,1-2H3.
What are the key properties of (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium?
(6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium has a molecular weight of 224.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methanidylidene-2-phenylcyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium is sourced from PubChem (CID 102513920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).