4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

C34H27F3N2 — CID 174660001

IUPAC4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESCC1CCCc2ccc3c(ccc4c(-c5cccc(C(F)(F)F)c5)cccc43)c21.c1cnc2ncccc2c1
InChIInChI=1S/C26H21F3.C8H6N2/c1-16-5-2-6-17-11-12-23-21-10-4-9-20(22(21)13-14-24(23)25(16)17)18-7-3-8-19(15-18)26(27,28)29;1-3-7-4-2-6-10-8(7)9-5-1/h3-4,7-16H,2,5-6H2,1H3;1-6H
InChIKeyPYHRGRWQJKMIKN-UHFFFAOYSA-N
MW520.60 g/mol
LogP9.75
Rot. Bonds1

About 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (PubChem CID 174660001) has the molecular formula C34H27F3N2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.

Molecular Properties

Compound Name4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
PubChem CID174660001
Molecular FormulaC34H27F3N2
Molecular Weight520.60 g/mol
Exact Mass520.21
IUPAC Name4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESCC1CCCc2ccc3c(ccc4c(-c5cccc(C(F)(F)F)c5)cccc43)c21.c1cnc2ncccc2c1
InChIInChI=1S/C26H21F3.C8H6N2/c1-16-5-2-6-17-11-12-23-21-10-4-9-20(22(21)13-14-24(23)25(16)17)18-7-3-8-19(15-18)26(27,28)29;1-3-7-4-2-6-10-8(7)9-5-1/h3-4,7-16H,2,5-6H2,1H3;1-6H
InChIKeyPYHRGRWQJKMIKN-UHFFFAOYSA-N
XLogP9.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 59.75
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-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The IUPAC name of 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (CID 174660001) is 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.
What is the SMILES notation for 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The canonical SMILES for 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is CC1CCCc2ccc3c(ccc4c(-c5cccc(C(F)(F)F)c5)cccc43)c21.c1cnc2ncccc2c1.
What is the InChIKey of 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The InChIKey is PYHRGRWQJKMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3.C8H6N2/c1-16-5-2-6-17-11-12-23-21-10-4-9-20(22(21)13-14-24(23)25(16)17)18-7-3-8-19(15-18)26(27,28)29;1-3-7-4-2-6-10-8(7)9-5-1/h3-4,7-16H,2,5-6H2,1H3;1-6H.
What are the key properties of 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine has a molecular weight of 520.60 g/mol, XLogP of 9.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is sourced from PubChem (CID 174660001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).