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

C21H20N2 — CID 174450529

IUPAC1H-imidazole;1,2,3,4-tetrahydrochrysene
SMILESc1c[nH]cn1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C3H4N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,4,5)
InChIKeyYLBUOHZJXDWOGY-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.28
Rot. Bonds

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

1H-imidazole;1,2,3,4-tetrahydrochrysene (PubChem CID 174450529) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1H-imidazole;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1H-imidazole;1,2,3,4-tetrahydrochrysene
PubChem CID174450529
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name1H-imidazole;1,2,3,4-tetrahydrochrysene
SMILESc1c[nH]cn1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C3H4N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,4,5)
InChIKeyYLBUOHZJXDWOGY-UHFFFAOYSA-N
XLogP5.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1H-imidazole;1,2,3,4-tetrahydrochrysene (CID 174450529) is 1H-imidazole;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1H-imidazole;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1H-imidazole;1,2,3,4-tetrahydrochrysene is c1c[nH]cn1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1H-imidazole;1,2,3,4-tetrahydrochrysene?
The InChIKey is YLBUOHZJXDWOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C3H4N2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,4,5).
What are the key properties of 1H-imidazole;1,2,3,4-tetrahydrochrysene?
1H-imidazole;1,2,3,4-tetrahydrochrysene has a molecular weight of 300.41 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174450529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).