1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline

C28H22F3NO — CID 174697385

IUPAC1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
SMILESFC(F)(F)Oc1ccc2ccncc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H6F3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-10(12,13)15-9-2-1-7-3-4-14-6-8(7)5-9/h1,3,5,7,9-12H,2,4,6,8H2;1-6H
InChIKeyDDDBUSQMJKZUKJ-UHFFFAOYSA-N
MW445.48 g/mol
LogP8.01
Rot. Bonds1

About 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline

1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline (PubChem CID 174697385) has the molecular formula C28H22F3NO and a molecular weight of 445.48 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline.

Molecular Properties

Compound Name1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
PubChem CID174697385
Molecular FormulaC28H22F3NO
Molecular Weight445.48 g/mol
Exact Mass445.17
IUPAC Name1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
SMILESFC(F)(F)Oc1ccc2ccncc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H6F3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-10(12,13)15-9-2-1-7-3-4-14-6-8(7)5-9/h1,3,5,7,9-12H,2,4,6,8H2;1-6H
InChIKeyDDDBUSQMJKZUKJ-UHFFFAOYSA-N
XLogP8.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline?
The IUPAC name of 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline (CID 174697385) is 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline.
What is the SMILES notation for 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline?
The canonical SMILES for 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline is FC(F)(F)Oc1ccc2ccncc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline?
The InChIKey is DDDBUSQMJKZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C10H6F3NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-10(12,13)15-9-2-1-7-3-4-14-6-8(7)5-9/h1,3,5,7,9-12H,2,4,6,8H2;1-6H.
What are the key properties of 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline?
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline has a molecular weight of 445.48 g/mol, XLogP of 8.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline is sourced from PubChem (CID 174697385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).