7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine

C22H19IN2 — CID 174416189

IUPAC7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESIc1cccc2c1ccc1c3c(ccc12)CCCC3.c1cnccn1
InChIInChI=1S/C18H15I.C4H4N2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-6-4-3-5-1/h3,6-11H,1-2,4-5H2;1-4H
InChIKeyHLCOIYAISUWTJC-UHFFFAOYSA-N
MW438.31 g/mol
LogP5.95
Rot. Bonds

About 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine

7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine (PubChem CID 174416189) has the molecular formula C22H19IN2 and a molecular weight of 438.31 g/mol. Its IUPAC name is 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine.

Molecular Properties

Compound Name7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine
PubChem CID174416189
Molecular FormulaC22H19IN2
Molecular Weight438.31 g/mol
Exact Mass438.06
IUPAC Name7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESIc1cccc2c1ccc1c3c(ccc12)CCCC3.c1cnccn1
InChIInChI=1S/C18H15I.C4H4N2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-6-4-3-5-1/h3,6-11H,1-2,4-5H2;1-4H
InChIKeyHLCOIYAISUWTJC-UHFFFAOYSA-N
XLogP5.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174298676
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CID 174462913
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CID 174884926
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CID 174815578
1H-imidazole;1,2,3,4-tetrahydrochrysene
CID 174450529
1,2-oxazole;pyridine;1,2,3,4-tetrahydrochrysene
CID 174587242
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine?
The IUPAC name of 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine (CID 174416189) is 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine.
What is the SMILES notation for 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine?
The canonical SMILES for 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine is Ic1cccc2c1ccc1c3c(ccc12)CCCC3.c1cnccn1.
What is the InChIKey of 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine?
The InChIKey is HLCOIYAISUWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15I.C4H4N2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-6-4-3-5-1/h3,6-11H,1-2,4-5H2;1-4H.
What are the key properties of 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine?
7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine has a molecular weight of 438.31 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,2,3,4-tetrahydrochrysene;pyrazine is sourced from PubChem (CID 174416189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).