4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

C33H26F2N2 — CID 174683003

IUPAC4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESFc1ccc(F)c(CC2CCCc3ccc4c(ccc5ccccc54)c32)c1.c1cnc2ncccc2c1
InChIInChI=1S/C25H20F2.C8H6N2/c26-20-10-13-24(27)19(15-20)14-18-6-3-5-17-9-11-22-21-7-2-1-4-16(21)8-12-23(22)25(17)18;1-3-7-4-2-6-10-8(7)9-5-1/h1-2,4,7-13,15,18H,3,5-6,14H2;1-6H
InChIKeyWXYOQHXVYXTMLY-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.56
Rot. Bonds2

About 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (PubChem CID 174683003) has the molecular formula C33H26F2N2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
PubChem CID174683003
Molecular FormulaC33H26F2N2
Molecular Weight488.58 g/mol
Exact Mass488.21
IUPAC Name4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESFc1ccc(F)c(CC2CCCc3ccc4c(ccc5ccccc54)c32)c1.c1cnc2ncccc2c1
InChIInChI=1S/C25H20F2.C8H6N2/c26-20-10-13-24(27)19(15-20)14-18-6-3-5-17-9-11-22-21-7-2-1-4-16(21)8-12-23(22)25(17)18;1-3-7-4-2-6-10-8(7)9-5-1/h1-2,4,7-13,15,18H,3,5-6,14H2;1-6H
InChIKeyWXYOQHXVYXTMLY-UHFFFAOYSA-N
XLogP8.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.56
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 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The IUPAC name of 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (CID 174683003) is 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The canonical SMILES for 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is Fc1ccc(F)c(CC2CCCc3ccc4c(ccc5ccccc54)c32)c1.c1cnc2ncccc2c1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The InChIKey is WXYOQHXVYXTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2.C8H6N2/c26-20-10-13-24(27)19(15-20)14-18-6-3-5-17-9-11-22-21-7-2-1-4-16(21)8-12-23(22)25(17)18;1-3-7-4-2-6-10-8(7)9-5-1/h1-2,4,7-13,15,18H,3,5-6,14H2;1-6H.
What are the key properties of 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine has a molecular weight of 488.58 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is sourced from PubChem (CID 174683003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).