N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline

C55H39NS — CID 150090867

IUPACN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)cc3)cc21
InChIInChI=1S/C55H39NS/c1-55(2)51-18-9-8-15-47(51)48-33-26-41(35-52(48)55)38-21-29-43(30-22-38)56(42-27-19-37(20-28-42)36-11-4-3-5-12-36)44-31-23-40(24-32-44)46-16-10-17-49-50-34-25-39-13-6-7-14-45(39)54(50)57-53(46)49/h3-35H,1-2H3
InChIKeyDTEUMBHYBVJXBF-UHFFFAOYSA-N
MW745.99 g/mol
LogP15.98
Rot. Bonds6

About N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline (PubChem CID 150090867) has the molecular formula C55H39NS and a molecular weight of 745.99 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
PubChem CID150090867
Molecular FormulaC55H39NS
Molecular Weight745.99 g/mol
Exact Mass745.28
IUPAC NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)cc3)cc21
InChIInChI=1S/C55H39NS/c1-55(2)51-18-9-8-15-47(51)48-33-26-41(35-52(48)55)38-21-29-43(30-22-38)56(42-27-19-37(20-28-42)36-11-4-3-5-12-36)44-31-23-40(24-32-44)46-16-10-17-49-50-34-25-39-13-6-7-14-45(39)54(50)57-53(46)49/h3-35H,1-2H3
InChIKeyDTEUMBHYBVJXBF-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9-phenylcarbazol-2-amine
CID 177122369
4-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)aniline
CID 170217739
4-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
CID 177121677
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 58050517
9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-N-[4-(4-trimethylsilylphenyl)phenyl]fluoren-3-amine
CID 177121482
1-N-(9,9-dimethylfluoren-2-yl)-3-N-(3,5-diphenylphenyl)-5-[3-(3-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 122634341
9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-N-phenylfluoren-4-amine
CID 177122158
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine
CID 177294788
N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118405183
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-(4-phenylphenyl)fluoren-2-amine
CID 118428459

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline (CID 150090867) is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)cc3)cc21.
What is the InChIKey of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline?
The InChIKey is DTEUMBHYBVJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NS/c1-55(2)51-18-9-8-15-47(51)48-33-26-41(35-52(48)55)38-21-29-43(30-22-38)56(42-27-19-37(20-28-42)36-11-4-3-5-12-36)44-31-23-40(24-32-44)46-16-10-17-49-50-34-25-39-13-6-7-14-45(39)54(50)57-53(46)49/h3-35H,1-2H3.
What are the key properties of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline?
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline has a molecular weight of 745.99 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 150090867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).