N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine

C58H41NO2S — CID 118486802

IUPACN-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1C=Cc2oc3c(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)C(C)(C)c5ccc7c(sc8ccccc87)c5-6)cc4)cccc3c2C1
InChIInChI=1S/C58H41NO2S/c1-34-18-31-52-48(32-34)45-15-9-13-41(56(45)61-52)36-21-25-38(26-22-36)59(37-23-19-35(20-24-37)40-12-8-14-44-42-10-4-6-16-51(42)60-55(40)44)39-27-28-47-50(33-39)58(2,3)49-30-29-46-43-11-5-7-17-53(43)62-57(46)54(47)49/h4-31,33-34H,32H2,1-3H3
InChIKeyWMBAYQPDHKWYOO-UHFFFAOYSA-N
MW816.04 g/mol
LogP17.02
Rot. Bonds5

About N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine

N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine (PubChem CID 118486802) has the molecular formula C58H41NO2S and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine
PubChem CID118486802
Molecular FormulaC58H41NO2S
Molecular Weight816.04 g/mol
Exact Mass815.29
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1C=Cc2oc3c(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)C(C)(C)c5ccc7c(sc8ccccc87)c5-6)cc4)cccc3c2C1
InChIInChI=1S/C58H41NO2S/c1-34-18-31-52-48(32-34)45-15-9-13-41(56(45)61-52)36-21-25-38(26-22-36)59(37-23-19-35(20-24-37)40-12-8-14-44-42-10-4-6-16-51(42)60-55(40)44)39-27-28-47-50(33-39)58(2,3)49-30-29-46-43-11-5-7-17-53(43)62-57(46)54(47)49/h4-31,33-34H,32H2,1-3H3
InChIKeyWMBAYQPDHKWYOO-UHFFFAOYSA-N
XLogP17.02
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.04
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-diphenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 159258852
N,N-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-amine;N-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 158046690
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
CID 166503502
N,N-bis(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 162178782
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;7,7-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine;7,7-diphenyl-N,N-bis(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 160730060
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098976
N-(4-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-[4-[6-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-yl]phenyl]fluoren-2-amine
CID 169280264
9-(4-dibenzofuran-4-ylphenyl)-3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118099189
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine
CID 130463180
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-diphenylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-4-phenylaniline
CID 158521504
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)triphenylen-2-amine
CID 118214526

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine (CID 118486802) is N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine is CC1C=Cc2oc3c(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc6c(c5)C(C)(C)c5ccc7c(sc8ccccc87)c5-6)cc4)cccc3c2C1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine?
The InChIKey is WMBAYQPDHKWYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41NO2S/c1-34-18-31-52-48(32-34)45-15-9-13-41(56(45)61-52)36-21-25-38(26-22-36)59(37-23-19-35(20-24-37)40-12-8-14-44-42-10-4-6-16-51(42)60-55(40)44)39-27-28-47-50(33-39)58(2,3)49-30-29-46-43-11-5-7-17-53(43)62-57(46)54(47)49/h4-31,33-34H,32H2,1-3H3.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine?
N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine has a molecular weight of 816.04 g/mol, XLogP of 17.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-[4-(8-methyl-8,9-dihydrodibenzofuran-4-yl)phenyl]fluoreno[5,6-b][1]benzothiol-9-amine is sourced from PubChem (CID 118486802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).