N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine

C49H37NS — CID 170138200

IUPACN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3C=CC=CC3S4)cccc21
InChIInChI=1S/C49H37NS/c1-49(2)41-22-8-5-18-39(41)47-38(21-12-23-42(47)49)37-17-6-9-24-43(37)50(44-25-13-27-46-48(44)40-19-7-10-26-45(40)51-46)34-30-28-33(29-31-34)36-20-11-15-32-14-3-4-16-35(32)36/h3-31,40,45H,1-2H3
InChIKeyZLCHAXIDIGTQDH-UHFFFAOYSA-N
MW671.91 g/mol
LogP13.63
Rot. Bonds5

About N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine

N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine (PubChem CID 170138200) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine
PubChem CID170138200
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3C=CC=CC3S4)cccc21
InChIInChI=1S/C49H37NS/c1-49(2)41-22-8-5-18-39(41)47-38(21-12-23-42(47)49)37-17-6-9-24-43(37)50(44-25-13-27-46-48(44)40-19-7-10-26-45(40)51-46)34-30-28-33(29-31-34)36-20-11-15-32-14-3-4-16-35(32)36/h3-31,40,45H,1-2H3
InChIKeyZLCHAXIDIGTQDH-UHFFFAOYSA-N
XLogP13.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-4-amine
CID 170117447
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 170134747
9,9-dimethyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169020491
N-(2-carbazol-9-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170138007
2-(9,9-dimethylfluoren-4-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(10-phenylphenanthren-9-yl)phenyl]aniline
CID 170134948
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170303741
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355193
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170137694
N-[4-(5a,9a-dihydrodibenzothiophen-1-yl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-5-naphthalen-1-yl-2-phenylaniline
CID 170296405
N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-4-(4-fluorophenyl)-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 170665590
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[2-(4-naphthalen-1-ylphenyl)phenyl]fluoren-4-amine
CID 169019982
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170303519

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine (CID 170138200) is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine is CC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3C3C=CC=CC3S4)cccc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine?
The InChIKey is ZLCHAXIDIGTQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NS/c1-49(2)41-22-8-5-18-39(41)47-38(21-12-23-42(47)49)37-17-6-9-24-43(37)50(44-25-13-27-46-48(44)40-19-7-10-26-45(40)51-46)34-30-28-33(29-31-34)36-20-11-15-32-14-3-4-16-35(32)36/h3-31,40,45H,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine?
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine has a molecular weight of 671.91 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine is sourced from PubChem (CID 170138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).