2H-pyrrole;1,2,3,4-tetrahydrochrysene

C22H21N — CID 174652377

IUPAC2H-pyrrole;1,2,3,4-tetrahydrochrysene
SMILESC1=CCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2
InChIKeyLNEHSAZPUMGZOF-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.50
Rot. Bonds

About 2H-pyrrole;1,2,3,4-tetrahydrochrysene

2H-pyrrole;1,2,3,4-tetrahydrochrysene (PubChem CID 174652377) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is 2H-pyrrole;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2H-pyrrole;1,2,3,4-tetrahydrochrysene
PubChem CID174652377
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name2H-pyrrole;1,2,3,4-tetrahydrochrysene
SMILESC1=CCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2
InChIKeyLNEHSAZPUMGZOF-UHFFFAOYSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrole;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2H-pyrrole;1,2,3,4-tetrahydrochrysene (CID 174652377) is 2H-pyrrole;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2H-pyrrole;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2H-pyrrole;1,2,3,4-tetrahydrochrysene is C1=CCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2H-pyrrole;1,2,3,4-tetrahydrochrysene?
The InChIKey is LNEHSAZPUMGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H5N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2.
What are the key properties of 2H-pyrrole;1,2,3,4-tetrahydrochrysene?
2H-pyrrole;1,2,3,4-tetrahydrochrysene has a molecular weight of 299.42 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrole;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174652377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).