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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Related Compounds

5-phenyl-10-[3-(6-phenylnaphthalen-2-yl)-5-(3-phenylphenyl)phenyl]-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
CID 167402638
14-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)-18-oxatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),2,4,6,9,12(17),13,15-octaene
CID 144703600
9-[4-(10a,11-dihydronaphtho[3,2-b][1]benzofuran-11-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166917243
9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
CID 88995155
2-(4-tert-butylphenyl)-8-(9,10-ditert-butyl-6-phenylanthracen-2-yl)dibenzofuran
CID 90262330
9-(8-carbazol-9-yldibenzofuran-2-yl)-3-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylcarbazole
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5-phenyl-16-[4-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 58004207
5,16-bis(8-phenyldibenzofuran-2-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5-phenyl-16-[4-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-[4-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 161042353
5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 58004094
N-[phenyl-[5-phenyl-2-(trifluoromethyl)-1-benzofuran-3-yl]methylidene]acetamide
CID 176901715
9-[9-(1-methyl-4-phenyl-1,8a-dihydronaphthalen-2-yl)dibenzofuran-4-yl]-3,6-diphenylcarbazole
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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).