N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane

C59H51NS — CID 142406196

IUPACN-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane
SMILESCC.CC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc4c5c(sc4c3-c3ccc(-c4ccccc4)cc3)CCC=C5)cc21
InChIInChI=1S/C57H45NS.C2H6/c1-57(2)51-23-13-11-21-47(51)48-34-33-44(37-52(48)57)58(43-31-29-41(30-32-43)46-20-10-9-19-45(46)40-17-7-4-8-18-40)53-36-35-50-49-22-12-14-24-54(49)59-56(50)55(53)42-27-25-39(26-28-42)38-15-5-3-6-16-38;1-2/h3-10,12-13,15-20,22-23,25-37H,11,14,21,24H2,1-2H3;1-2H3
InChIKeyKVBQTKDEOBUYFQ-UHFFFAOYSA-N
MW806.13 g/mol
LogP17.42
Rot. Bonds7

About N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane

N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane (PubChem CID 142406196) has the molecular formula C59H51NS and a molecular weight of 806.13 g/mol. Its IUPAC name is N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane.

Molecular Properties

Compound NameN-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane
PubChem CID142406196
Molecular FormulaC59H51NS
Molecular Weight806.13 g/mol
Exact Mass805.37
IUPAC NameN-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane
SMILESCC.CC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc4c5c(sc4c3-c3ccc(-c4ccccc4)cc3)CCC=C5)cc21
InChIInChI=1S/C57H45NS.C2H6/c1-57(2)51-23-13-11-21-47(51)48-34-33-44(37-52(48)57)58(43-31-29-41(30-32-43)46-20-10-9-19-45(46)40-17-7-4-8-18-40)53-36-35-50-49-22-12-14-24-54(49)59-56(50)55(53)42-27-25-39(26-28-42)38-15-5-3-6-16-38;1-2/h3-10,12-13,15-20,22-23,25-37H,11,14,21,24H2,1-2H3;1-2H3
InChIKeyKVBQTKDEOBUYFQ-UHFFFAOYSA-N
XLogP17.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.13
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane with MolForge

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Related Compounds

N,4-bis(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine
CID 142406033
9-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-9-N,10-N-bis(9,9-dimethylfluoren-2-yl)-10-N-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene-9,10-diamine
CID 89187193
9,9-dimethyl-N-(4-phenylphenyl)-N-[3-phenyl-4-[9-(2-phenylethyl)-9H-fluoren-3-yl]phenyl]-5,6-dihydrofluoren-2-amine
CID 134321233
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
N-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-2-phenyl-N-(4-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-ylphenyl)aniline
CID 174306376
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 155114067
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 162362975
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-2-amine
CID 166906613
9,9-dimethyl-N-(2-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,8,10,12,15,17-octaene]-4-ylphenyl)fluoren-2-amine
CID 121391863
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-phenyl-10,11-dihydrofluoreno[4,3-b][1]benzofuran-1-amine
CID 138489071
N-(6,7-dihydrodibenzothiophen-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 146658905
2-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-N,6-N,6-N-tris(9,9-dimethylfluoren-2-yl)-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89189585

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane?
The IUPAC name of N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane (CID 142406196) is N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane.
What is the SMILES notation for N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane?
The canonical SMILES for N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane is CC.CC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc4c5c(sc4c3-c3ccc(-c4ccccc4)cc3)CCC=C5)cc21.
What is the InChIKey of N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane?
The InChIKey is KVBQTKDEOBUYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45NS.C2H6/c1-57(2)51-23-13-11-21-47(51)48-34-33-44(37-52(48)57)58(43-31-29-41(30-32-43)46-20-10-9-19-45(46)40-17-7-4-8-18-40)53-36-35-50-49-22-12-14-24-54(49)59-56(50)55(53)42-27-25-39(26-28-42)38-15-5-3-6-16-38;1-2/h3-10,12-13,15-20,22-23,25-37H,11,14,21,24H2,1-2H3;1-2H3.
What are the key properties of N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane?
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane has a molecular weight of 806.13 g/mol, XLogP of 17.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane is sourced from PubChem (CID 142406196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).