cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole

C78H167N5 — CID 162145557

IUPACcyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole
SMILESC1=CCN=C1.C1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1C=NCCC1.C=C1CCC=N1.C=C1CCCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C7H12.C7H10.2C6H9N.C6H12.2C5H7N.C4H5N.16C2H6/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-2-4-5-3-1;16*1-2/h1-6H2;3,5H,1-2,4,6H2;2*5H,1-4H2;1-6H2;2*4H,1-3H2;1-3H,4H2;16*1-2H3
InChIKeyZKMSEMQUMWCGRV-UHFFFAOYSA-N
MW1175.23 g/mol
LogP29.72
Rot. Bonds

About cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole

cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole (PubChem CID 162145557) has the molecular formula C78H167N5 and a molecular weight of 1175.23 g/mol. Its IUPAC name is cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole.

Molecular Properties

Compound Namecyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole
PubChem CID162145557
Molecular FormulaC78H167N5
Molecular Weight1175.23 g/mol
Exact Mass1174.32
IUPAC Namecyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole
SMILESC1=CCN=C1.C1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1C=NCCC1.C=C1CCC=N1.C=C1CCCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C7H12.C7H10.2C6H9N.C6H12.2C5H7N.C4H5N.16C2H6/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-2-4-5-3-1;16*1-2/h1-6H2;3,5H,1-2,4,6H2;2*5H,1-4H2;1-6H2;2*4H,1-3H2;1-3H,4H2;16*1-2H3
InChIKeyZKMSEMQUMWCGRV-UHFFFAOYSA-N
XLogP29.72
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.23
LogP ≤ 529.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole with MolForge

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Related Compounds

cyclohexane;3,4-dihydro-2H-pyridin-5-one;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole
CID 157475973
1,2-dimethyl-5-methylidenecyclohexa-1,3-diene;1,2-dimethyl-3-methylidenecyclohexene;tetrakis(1,2-dimethyl-4-methylidenecyclohexene);2,3-dimethyl-5-methylidene-4H-pyridine;4,5-dimethyl-6-methylidene-3H-pyridine;ethane;methane
CID 158127521
4,5-dimethyl-6H-cyclopenta[b]pyridine;1,7-dimethyl-6H-cyclopenta[c]pyridine;4,5-dimethyl-6H-cyclopenta[c]pyridine;1,7-dimethyl-2H-indene;ethane
CID 158160822
Cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole
CID 161141340
ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole
CID 164958332

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole?
The IUPAC name of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole (CID 162145557) is cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole.
What is the SMILES notation for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole?
The canonical SMILES for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole is C1=CCN=C1.C1CCCCC1.C=C1C=CCCC1.C=C1C=NCC1.C=C1C=NCCC1.C=C1CCC=N1.C=C1CCCC=N1.C=C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.
What is the InChIKey of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole?
The InChIKey is ZKMSEMQUMWCGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C7H10.2C6H9N.C6H12.2C5H7N.C4H5N.16C2H6/c2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-2-4-5-3-1;16*1-2/h1-6H2;3,5H,1-2,4,6H2;2*5H,1-4H2;1-6H2;2*4H,1-3H2;1-3H,4H2;16*1-2H3.
What are the key properties of cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole?
cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole has a molecular weight of 1175.23 g/mol, XLogP of 29.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;methylidenecyclohexane;3-methylidenecyclohexene;2-methylidene-4,5-dihydro-3H-pyridine;5-methylidene-3,4-dihydro-2H-pyridine;2-methylidene-3,4-dihydropyrrole;4-methylidene-2,3-dihydropyrrole;2H-pyrrole is sourced from PubChem (CID 162145557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).