N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine

C56H39NOS — CID 167144548

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine
SMILESC1=CC(c2ccc(N(c3ccc(C4Cc5c(oc6c(-c7ccc8ccccc8c7)cccc56)-c5ccccc54)cc3)c3cccc4sc5ccccc5c34)cc2)=CCC1
InChIInChI=1S/C56H39NOS/c1-2-12-36(13-3-1)38-26-30-42(31-27-38)57(51-21-11-23-53-54(51)48-18-8-9-22-52(48)59-53)43-32-28-39(29-33-43)49-35-50-47-20-10-19-44(41-25-24-37-14-4-5-15-40(37)34-41)55(47)58-56(50)46-17-7-6-16-45(46)49/h2,4-34,49H,1,3,35H2
InChIKeyZRNFPLLIYZGRSG-UHFFFAOYSA-N
MW774.00 g/mol
LogP16.18
Rot. Bonds6

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine (PubChem CID 167144548) has the molecular formula C56H39NOS and a molecular weight of 774.00 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine
PubChem CID167144548
Molecular FormulaC56H39NOS
Molecular Weight774.00 g/mol
Exact Mass773.28
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine
SMILESC1=CC(c2ccc(N(c3ccc(C4Cc5c(oc6c(-c7ccc8ccccc8c7)cccc56)-c5ccccc54)cc3)c3cccc4sc5ccccc5c34)cc2)=CCC1
InChIInChI=1S/C56H39NOS/c1-2-12-36(13-3-1)38-26-30-42(31-27-38)57(51-21-11-23-53-54(51)48-18-8-9-22-52(48)59-53)43-32-28-39(29-33-43)49-35-50-47-20-10-19-44(41-25-24-37-14-4-5-15-40(37)34-41)55(47)58-56(50)46-17-7-6-16-45(46)49/h2,4-34,49H,1,3,35H2
InChIKeyZRNFPLLIYZGRSG-UHFFFAOYSA-N
XLogP16.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzothiophen-1-amine
CID 167324123
N,N-bis(4-naphthalen-2-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)aniline
CID 164988381
6-(9-dibenzothiophen-1-yldibenzothiophen-2-yl)-N-naphthalen-2-yl-N-phenyldibenzofuran-4-amine
CID 174244658
N-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]-5-naphthalen-2-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 155440849
N-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-3-yl-N-[4-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325453
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
N-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-1-amine
CID 167397714
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-1-amine
CID 164968895
N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167329288
N-(2-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)-2-naphthalen-2-ylaniline
CID 168767555
N-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-2-(2-naphthalen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)aniline
CID 170092461
6-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-N-naphthalen-2-yl-N-phenyldibenzofuran-4-amine
CID 174244694

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine (CID 167144548) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine is C1=CC(c2ccc(N(c3ccc(C4Cc5c(oc6c(-c7ccc8ccccc8c7)cccc56)-c5ccccc54)cc3)c3cccc4sc5ccccc5c34)cc2)=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine?
The InChIKey is ZRNFPLLIYZGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39NOS/c1-2-12-36(13-3-1)38-26-30-42(31-27-38)57(51-21-11-23-53-54(51)48-18-8-9-22-52(48)59-53)43-32-28-39(29-33-43)49-35-50-47-20-10-19-44(41-25-24-37-14-4-5-15-40(37)34-41)55(47)58-56(50)46-17-7-6-16-45(46)49/h2,4-34,49H,1,3,35H2.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine has a molecular weight of 774.00 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(10-naphthalen-2-yl-5,6-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 167144548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).