2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline

C66H45NOS — CID 177121581

IUPAC2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
SMILESCOc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C66H45NOS/c1-68-53-39-31-45(32-40-53)44-27-35-51(36-28-44)67(52-37-29-47(30-38-52)56-23-14-24-58-59-41-33-46-15-8-9-21-55(46)65(59)69-64(56)58)63-26-13-11-20-54(63)48-34-42-62-60(43-48)57-22-10-12-25-61(57)66(62,49-16-4-2-5-17-49)50-18-6-3-7-19-50/h2-43H,1H3
InChIKeyUEVCYQYQFPULQE-UHFFFAOYSA-N
MW900.16 g/mol
LogP18.05
Rot. Bonds9

About 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline

2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline (PubChem CID 177121581) has the molecular formula C66H45NOS and a molecular weight of 900.16 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline.

Molecular Properties

Compound Name2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
PubChem CID177121581
Molecular FormulaC66H45NOS
Molecular Weight900.16 g/mol
Exact Mass899.32
IUPAC Name2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
SMILESCOc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C66H45NOS/c1-68-53-39-31-45(32-40-53)44-27-35-51(36-28-44)67(52-37-29-47(30-38-52)56-23-14-24-58-59-41-33-46-15-8-9-21-55(46)65(59)69-64(56)58)63-26-13-11-20-54(63)48-34-42-62-60(43-48)57-22-10-12-25-61(57)66(62,49-16-4-2-5-17-49)50-18-6-3-7-19-50/h2-43H,1H3
InChIKeyUEVCYQYQFPULQE-UHFFFAOYSA-N
XLogP18.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.16
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-3-amine
CID 177122205
N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(2-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 177121648
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
CID 177122075
N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-N-naphtho[1,2-b][1]benzothiol-10-ylnaphtho[1,2-b][1]benzothiol-10-amine
CID 177121427
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenyl-N-[4-(4-trimethylsilylphenyl)phenyl]fluoren-4-amine
CID 177121372
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N-(3-dibenzofuran-3-ylphenyl)-3-(9,9-diphenylfluoren-3-yl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
CID 177121900
N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-[2-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 159359844
N-[2-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-2-amine
CID 167626753
N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 177122214
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)dibenzothiophen-4-amine
CID 177121684
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?
The IUPAC name of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline (CID 177121581) is 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline.
What is the SMILES notation for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?
The canonical SMILES for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline is COc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccccc3-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?
The InChIKey is UEVCYQYQFPULQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45NOS/c1-68-53-39-31-45(32-40-53)44-27-35-51(36-28-44)67(52-37-29-47(30-38-52)56-23-14-24-58-59-41-33-46-15-8-9-21-55(46)65(59)69-64(56)58)63-26-13-11-20-54(63)48-34-42-62-60(43-48)57-22-10-12-25-61(57)66(62,49-16-4-2-5-17-49)50-18-6-3-7-19-50/h2-43H,1H3.
What are the key properties of 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline?
2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline has a molecular weight of 900.16 g/mol, XLogP of 18.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline is sourced from PubChem (CID 177121581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).