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

C79H56N2S — CID 122634341

IUPAC1-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
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5cccc(-c6ccc7sc8c9ccccc9ccc8c7c6)c5)c4)cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc21
InChIInChI=1S/C79H56N2S/c1-79(2)75-36-18-17-35-71(75)72-41-39-66(52-76(72)79)80(64-30-11-5-12-31-64)68-48-63(49-69(51-68)81(65-32-13-6-14-33-65)67-46-61(53-21-7-3-8-22-53)45-62(47-67)54-23-9-4-10-24-54)59-29-20-27-57(44-59)56-26-19-28-58(43-56)60-38-42-77-74(50-60)73-40-37-55-25-15-16-34-70(55)78(73)82-77/h3-52H,1-2H3
InChIKeyPKKSIINEQJOADJ-UHFFFAOYSA-N
MW1065.40 g/mol
LogP22.79
Rot. Bonds11

About 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

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 (PubChem CID 122634341) has the molecular formula C79H56N2S and a molecular weight of 1065.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122634341
Molecular FormulaC79H56N2S
Molecular Weight1065.40 g/mol
Exact Mass1064.42
IUPAC Name1-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
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5cccc(-c6ccc7sc8c9ccccc9ccc8c7c6)c5)c4)cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc21
InChIInChI=1S/C79H56N2S/c1-79(2)75-36-18-17-35-71(75)72-41-39-66(52-76(72)79)80(64-30-11-5-12-31-64)68-48-63(49-69(51-68)81(65-32-13-6-14-33-65)67-46-61(53-21-7-3-8-22-53)45-62(47-67)54-23-9-4-10-24-54)59-29-20-27-57(44-59)56-26-19-28-58(43-56)60-38-42-77-74(50-60)73-40-37-55-25-15-16-34-70(55)78(73)82-77/h3-52H,1-2H3
InChIKeyPKKSIINEQJOADJ-UHFFFAOYSA-N
XLogP22.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.40
LogP ≤ 522.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

9,9-dimethyl-N-[4-[8-[4-[4-(N-(4-naphtho[1,2-b][1]benzothiol-4-ylnaphthalen-1-yl)anilino)phenyl]phenyl]naphtho[1,2-b][1]benzothiol-4-yl]naphthalen-2-yl]-N-phenylfluoren-2-amine
CID 146294960
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 138519580
3-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N,3-N-triphenyl-5-(8-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 177286700
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154960895
N-(9,9-dimethylfluoren-2-yl)-N-[4-(8-phenyldibenzothiophen-4-yl)phenyl]phenanthren-9-amine
CID 134464857
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine
CID 138743065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5cccc(-c6ccc7sc8c9ccccc9ccc8c7c6)c5)c4)cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is PKKSIINEQJOADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H56N2S/c1-79(2)75-36-18-17-35-71(75)72-41-39-66(52-76(72)79)80(64-30-11-5-12-31-64)68-48-63(49-69(51-68)81(65-32-13-6-14-33-65)67-46-61(53-21-7-3-8-22-53)45-62(47-67)54-23-9-4-10-24-54)59-29-20-27-57(44-59)56-26-19-28-58(43-56)60-38-42-77-74(50-60)73-40-37-55-25-15-16-34-70(55)78(73)82-77/h3-52H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1065.40 g/mol, XLogP of 22.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).