N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine

C40H29NOS — CID 170301062

IUPACN-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
SMILESC1=CCC(N(C2=CCC3Sc4ccccc4C3=C2)c2cccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)C=C1
InChIInChI=1S/C40H29NOS/c1-3-12-26(13-4-1)33-25-36-39(31-18-8-7-16-29(31)33)32-19-11-20-35(40(32)42-36)41(27-14-5-2-6-15-27)28-22-23-38-34(24-28)30-17-9-10-21-37(30)43-38/h1-14,16-22,24-25,27,38H,15,23H2
InChIKeyFTZAGNWPVFYVRS-UHFFFAOYSA-N
MW571.75 g/mol
LogP10.94
Rot. Bonds4

About N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine

N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine (PubChem CID 170301062) has the molecular formula C40H29NOS and a molecular weight of 571.75 g/mol. Its IUPAC name is N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine.

Molecular Properties

Compound NameN-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
PubChem CID170301062
Molecular FormulaC40H29NOS
Molecular Weight571.75 g/mol
Exact Mass571.20
IUPAC NameN-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
SMILESC1=CCC(N(C2=CCC3Sc4ccccc4C3=C2)c2cccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)C=C1
InChIInChI=1S/C40H29NOS/c1-3-12-26(13-4-1)33-25-36-39(31-18-8-7-16-29(31)33)32-19-11-20-35(40(32)42-36)41(27-14-5-2-6-15-27)28-22-23-38-34(24-28)30-17-9-10-21-37(30)43-38/h1-14,16-22,24-25,27,38H,15,23H2
InChIKeyFTZAGNWPVFYVRS-UHFFFAOYSA-N
XLogP10.94
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 170035896
N-(1,2-dihydronaphthalen-2-yl)-N-[4-(4-naphthalen-2-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-9-phenyldibenzofuran-4-amine
CID 167397517
N,5-diphenyl-N-triphenylen-2-ylnaphtho[2,1-b][1]benzofuran-8-amine
CID 176808221
N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine
CID 163724663
1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,7-N,7-N-tetraphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-1,3,7-triamine
CID 155484219
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743
N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine
CID 121260233
N-[4-(5-phenylnaphtho[2,1-b][1]benzofuran-8-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 170301157
N-cyclohexa-2,4-dien-1-yl-N-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 166978725
2-N-cyclohexa-2,4-dien-1-yl-2-N-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-3-phenylphenyl]-8-N-phenyl-8-N-[3-phenyl-4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189597
3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine
CID 166958546
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841

Frequently Asked Questions

What is the IUPAC name of N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine?
The IUPAC name of N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine (CID 170301062) is N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine.
What is the SMILES notation for N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine?
The canonical SMILES for N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine is C1=CCC(N(C2=CCC3Sc4ccccc4C3=C2)c2cccc3c2oc2cc(-c4ccccc4)c4ccccc4c23)C=C1.
What is the InChIKey of N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine?
The InChIKey is FTZAGNWPVFYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NOS/c1-3-12-26(13-4-1)33-25-36-39(31-18-8-7-16-29(31)33)32-19-11-20-35(40(32)42-36)41(27-14-5-2-6-15-27)28-22-23-38-34(24-28)30-17-9-10-21-37(30)43-38/h1-14,16-22,24-25,27,38H,15,23H2.
What are the key properties of N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine?
N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine has a molecular weight of 571.75 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine is sourced from PubChem (CID 170301062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).