2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran

C40H27F3O — CID 163803708

IUPAC2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran
SMILESCC1c2c(oc3ccc(-c4cc(-c5ccccc5)c(C(F)(F)F)c5cc(-c6ccccc6)ccc45)cc23)C=C2C=CC=CC21
InChIInChI=1S/C40H27F3O/c1-24-30-15-9-8-14-28(30)22-37-38(24)35-21-29(17-19-36(35)44-37)32-23-33(26-12-6-3-7-13-26)39(40(41,42)43)34-20-27(16-18-31(32)34)25-10-4-2-5-11-25/h2-24,30H,1H3
InChIKeyNHEGVYVKDKQGRX-UHFFFAOYSA-N
MW580.65 g/mol
LogP11.85
Rot. Bonds3

About 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran

2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran (PubChem CID 163803708) has the molecular formula C40H27F3O and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran
PubChem CID163803708
Molecular FormulaC40H27F3O
Molecular Weight580.65 g/mol
Exact Mass580.20
IUPAC Name2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran
SMILESCC1c2c(oc3ccc(-c4cc(-c5ccccc5)c(C(F)(F)F)c5cc(-c6ccccc6)ccc45)cc23)C=C2C=CC=CC21
InChIInChI=1S/C40H27F3O/c1-24-30-15-9-8-14-28(30)22-37-38(24)35-21-29(17-19-36(35)44-37)32-23-33(26-12-6-3-7-13-26)39(40(41,42)43)34-20-27(16-18-31(32)34)25-10-4-2-5-11-25/h2-24,30H,1H3
InChIKeyNHEGVYVKDKQGRX-UHFFFAOYSA-N
XLogP11.85
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran?
The IUPAC name of 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran (CID 163803708) is 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran is CC1c2c(oc3ccc(-c4cc(-c5ccccc5)c(C(F)(F)F)c5cc(-c6ccccc6)ccc45)cc23)C=C2C=CC=CC21.
What is the InChIKey of 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran?
The InChIKey is NHEGVYVKDKQGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F3O/c1-24-30-15-9-8-14-28(30)22-37-38(24)35-21-29(17-19-36(35)44-37)32-23-33(26-12-6-3-7-13-26)39(40(41,42)43)34-20-27(16-18-31(32)34)25-10-4-2-5-11-25/h2-24,30H,1H3.
What are the key properties of 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran?
2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran has a molecular weight of 580.65 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-diphenyl-4-(trifluoromethyl)naphthalen-1-yl]-11-methyl-10a,11-dihydronaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 163803708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).